Ca3Al2(SiO4)3

Elasticity Data ELA

MP-ID: mp-6008 · Space group: Ia-3d (#230)

Materials Project API

Basic Information

Formula

Ca3Al2(SiO4)3

MP-ID

mp-6008

Elements

Sites

Density

3.4899

g/cm³

Volume

857.32

Å³

Cell a

10.3655

Cell b

10.3655

Cell c

10.3655

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

Ia-3d

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Cubic I

Stability

Packing Fraction

0.6800

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
29.86	2.9923	35.7	(2,2,-2)
33.48	2.6764	100.0	(3,1,-1)
35.17	2.5518	6.8	(2,1,1)
36.79	2.4432	18.0	(2,2,0)
38.35	2.3473	14.5	(3,1,0)
41.32	2.1852	13.3	(3,2,-1)
42.74	2.1158	3.3	(4,0,0)
46.79	1.9416	22.3	(3,2,0)
48.08	1.8925	1.5	(4,2,-2)
53.01	1.7276	15.8	(2,2,2)
55.35	1.6598	26.8	(5,1,-1)
56.50	1.6288	1.7	(3,3,0)
57.63	1.5994	42.7	(4,2,0)
62.03	1.4961	10.3	(4,4,-4)
63.10	1.4733	1.8	(3,2,2)
70.35	1.3382	10.4	(6,2,-2)
72.36	1.3059	18.2	(5,3,-1)
73.36	1.2907	1.0	(3,3,2)
74.35	1.2759	7.3	(4,2,2)
75.33	1.2616	2.1	(4,3,1)
79.23	1.2091	4.4	(5,3,0)
82.12	1.1737	2.7	(6,2,0)
87.85	1.1113	17.0	(5,3,1)
89.75	1.0926	10.9	(6,4,-2)

Get direct link

Energy Properties

Formation Energy/atom

-3.44563

eV/atom

Energy/atom

-7.90360

eV/atom

Energy above Hull

0.0009

eV/atom

Uncorrected Energy

-7.4914

eV/atom

Volume/atom

10.72

Å³

c/a Ratio

Electronic Properties

Metallic

Non-metal

Band Gap

4.993

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

153.627

GPa

G_VRH

97.534

GPa

Young's Modulus E

241.495

GPa

Poisson Ratio ν

0.238

Pugh Ratio K/G

1.575

Vickers Hardness Est.

14.133

GPa

Ductility

Ductile

Anisotropy

0.010

Lame λ

88.604

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.150

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0100

Homogeneous Poisson ν

0.2380

Debye Temperature

952.2

Sound Velocity

5,860.9

m/s

Homogeneity

0.2380

Related Tasks

Related computation task IDs (2)

aaabokqp aaaefgwd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6008

Reference Citation

The crystal structure and related material properties of Ca3Al2(SiO4)3 were obtained from the Materials Project database (MP-ID: mp-6008, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ca3Al2(SiO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.36544940
_cell_length_b   10.36544940
_cell_length_c   10.36544940
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Al2(SiO4)3
_chemical_formula_sum   'Ca12 Al8 Si12 O48'
_cell_volume   857.31913425
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.87500000  0.75000000  0.62500000  1.0
  Ca  Ca1  1  0.87500000  0.62500000  0.25000000  1.0
  Ca  Ca2  1  0.62500000  0.87500000  0.75000000  1.0
  Ca  Ca3  1  0.25000000  0.87500000  0.62500000  1.0
  Ca  Ca4  1  0.75000000  0.62500000  0.87500000  1.0
  Ca  Ca5  1  0.62500000  0.25000000  0.87500000  1.0
  Ca  Ca6  1  0.12500000  0.25000000  0.37500000  1.0
  Ca  Ca7  1  0.12500000  0.37500000  0.75000000  1.0
  Ca  Ca8  1  0.37500000  0.12500000  0.25000000  1.0
  Ca  Ca9  1  0.75000000  0.12500000  0.37500000  1.0
  Ca  Ca10  1  0.25000000  0.37500000  0.12500000  1.0
  Ca  Ca11  1  0.37500000  0.75000000  0.12500000  1.0
  Al  Al12  1  0.00000000  0.00000000  0.00000000  1.0
  Al  Al13  1  0.50000000  0.00000000  0.00000000  1.0
  Al  Al14  1  0.50000000  0.50000000  0.00000000  1.0
  Al  Al15  1  0.00000000  0.50000000  0.50000000  1.0
  Al  Al16  1  0.00000000  0.00000000  0.50000000  1.0
  Al  Al17  1  0.50000000  0.50000000  0.50000000  1.0
  Al  Al18  1  0.00000000  0.50000000  0.00000000  1.0
  Al  Al19  1  0.50000000  0.00000000  0.50000000  1.0
  Si  Si20  1  0.12500000  0.75000000  0.87500000  1.0
  Si  Si21  1  0.75000000  0.87500000  0.12500000  1.0
  Si  Si22  1  0.25000000  0.62500000  0.37500000  1.0
  Si  Si23  1  0.62500000  0.75000000  0.37500000  1.0
  Si  Si24  1  0.87500000  0.12500000  0.75000000  1.0
  Si  Si25  1  0.37500000  0.25000000  0.62500000  1.0
  Si  Si26  1  0.37500000  0.62500000  0.75000000  1.0
  Si  Si27  1  0.25000000  0.12500000  0.87500000  1.0
  Si  Si28  1  0.62500000  0.37500000  0.25000000  1.0
  Si  Si29  1  0.12500000  0.87500000  0.25000000  1.0
  Si  Si30  1  0.75000000  0.37500000  0.62500000  1.0
  Si  Si31  1  0.87500000  0.25000000  0.12500000  1.0
  O  O32  1  0.80402400  0.41730300  0.81077200  1.0
  O  O33  1  0.81077200  0.80402400  0.41730300  1.0
  O  O34  1  0.50674800  0.61327900  0.69597600  1.0
  O  O35  1  0.39346900  0.08269700  0.88672100  1.0
  O  O36  1  0.61327900  0.41730300  0.10653100  1.0
  O  O37  1  0.68922800  0.10653100  0.99325200  1.0
  O  O38  1  0.81077200  0.50674800  0.39346900  1.0
  O  O39  1  0.41730300  0.81077200  0.80402400  1.0
  O  O40  1  0.88672100  0.99325200  0.80402400  1.0
  O  O41  1  0.39346900  0.81077200  0.50674800  1.0
  O  O42  1  0.41730300  0.10653100  0.61327900  1.0
  O  O43  1  0.08269700  0.69597600  0.68922800  1.0
  O  O44  1  0.69597600  0.68922800  0.08269700  1.0
  O  O45  1  0.50674800  0.39346900  0.81077200  1.0
  O  O46  1  0.80402400  0.88672100  0.99325200  1.0
  O  O47  1  0.99325200  0.80402400  0.88672100  1.0
  O  O48  1  0.10653100  0.61327900  0.41730300  1.0
  O  O49  1  0.69597600  0.50674800  0.61327900  1.0
  O  O50  1  0.10653100  0.99325200  0.68922800  1.0
  O  O51  1  0.11327900  0.00674800  0.19597600  1.0
  O  O52  1  0.88672100  0.39346900  0.08269700  1.0
  O  O53  1  0.08269700  0.88672100  0.39346900  1.0
  O  O54  1  0.99325200  0.68922800  0.10653100  1.0
  O  O55  1  0.68922800  0.08269700  0.69597600  1.0
  O  O56  1  0.19597600  0.58269700  0.18922800  1.0
  O  O57  1  0.18922800  0.19597600  0.58269700  1.0
  O  O58  1  0.49325200  0.38672100  0.30402400  1.0
  O  O59  1  0.60653100  0.91730300  0.11327900  1.0
  O  O60  1  0.38672100  0.58269700  0.89346900  1.0
  O  O61  1  0.31077200  0.89346900  0.00674800  1.0
  O  O62  1  0.18922800  0.49325200  0.60653100  1.0
  O  O63  1  0.58269700  0.18922800  0.19597600  1.0
  O  O64  1  0.31077200  0.91730300  0.30402400  1.0
  O  O65  1  0.00674800  0.31077200  0.89346900  1.0
  O  O66  1  0.91730300  0.11327900  0.60653100  1.0
  O  O67  1  0.38672100  0.30402400  0.49325200  1.0
  O  O68  1  0.11327900  0.60653100  0.91730300  1.0
  O  O69  1  0.89346900  0.00674800  0.31077200  1.0
  O  O70  1  0.30402400  0.49325200  0.38672100  1.0
  O  O71  1  0.89346900  0.38672100  0.58269700  1.0
  O  O72  1  0.00674800  0.19597600  0.11327900  1.0
  O  O73  1  0.19597600  0.11327900  0.00674800  1.0
  O  O74  1  0.49325200  0.60653100  0.18922800  1.0
  O  O75  1  0.30402400  0.31077200  0.91730300  1.0
  O  O76  1  0.91730300  0.30402400  0.31077200  1.0
  O  O77  1  0.58269700  0.89346900  0.38672100  1.0
  O  O78  1  0.60653100  0.18922800  0.49325200  1.0
  O  O79  1  0.61327900  0.69597600  0.50674800  1.0

Get direct link