CaAl2(SiO4)2

Elasticity Data ELA

MP-ID: mp-758658 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

CaAl2(SiO4)2

MP-ID

mp-758658

Elements

Sites

Density

2.7832

g/cm³

Volume

663.96

Å³

Cell a

8.7607

Cell b

9.4444

Cell c

8.1320

α Angle

82.18

β Angle

84.94

γ Angle

89.71

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Triclinic P

Stability

Packing Fraction

0.5240

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
11.03	8.0248	2.3	(0,0,1)
13.52	6.5479	11.5	(0,1,1)
13.83	6.4043	3.0	(1,-1,0)
16.37	5.4147	1.1	(1,1,1)
17.97	4.9376	4.9	(1,-1,1)
18.97	4.6781	22.3	(0,2,0)
20.63	4.3047	12.2	(0,2,1)
21.62	4.1109	4.3	(1,2,0)
22.15	4.0124	53.8	(0,0,2)
22.32	3.9837	2.2	(2,0,1)
22.66	3.9246	13.0	(1,2,1)
23.41	3.7995	29.0	(1,-2,-1)
23.73	3.7488	18.0	(2,1,1)
24.06	3.6987	2.4	(2,0,-1)
24.82	3.5871	42.3	(2,-1,1)
24.99	3.5636	11.3	(1,-2,1)
25.24	3.5292	2.8	(1,0,-2)
25.28	3.5235	3.5	(2,-1,-1)
25.87	3.4446	1.9	(1,-1,-2)
25.90	3.4405	14.7	(1,2,-1)
26.52	3.3615	32.3	(2,1,-1)
26.55	3.3575	7.4	(1,-1,2)
27.24	3.2740	64.7	(0,2,2)
27.86	3.2021	51.4	(2,-2,0)

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Energy Properties

Formation Energy/atom

-3.42433

eV/atom

Energy/atom

-8.03441

eV/atom

Energy above Hull

0.0021

eV/atom

Uncorrected Energy

-7.6116

eV/atom

Volume/atom

12.77

Å³

c/a Ratio

Electronic Properties

Metallic

Non-metal

Band Gap

4.812

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

84.622

GPa

G_VRH

42.222

GPa

Young's Modulus E

108.603

GPa

Poisson Ratio ν

0.286

Pugh Ratio K/G

2.004

Vickers Hardness Est.

4.919

GPa

Ductility

Brittle

Anisotropy

0.685

Lame λ

56.474

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.154

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.6850

Homogeneous Poisson ν

0.2860

Debye Temperature

679.2

Sound Velocity

4,343.0

m/s

Homogeneity

0.2860

Related Tasks

Related computation task IDs (3)

aaabsomy aaacxzwi aaadjwyf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758658

Reference Citation

The crystal structure and related material properties of CaAl2(SiO4)2 were obtained from the Materials Project database (MP-ID: mp-758658, 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

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Raw CIF Data

# generated using pymatgen
data_CaAl2(SiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.76071021
_cell_length_b   9.44434891
_cell_length_c   8.13195679
_cell_angle_alpha   82.17573783
_cell_angle_beta   84.94397759
_cell_angle_gamma   89.71413692
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2(SiO4)2
_chemical_formula_sum   'Ca4 Al8 Si8 O32'
_cell_volume   663.95740088
_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  0.07623481  0.00235334  0.23048831  1.0
  Ca  Ca1  1  0.41826849  0.42322778  0.31187246  1.0
  Ca  Ca2  1  0.58173151  0.57677222  0.68812754  1.0
  Ca  Ca3  1  0.92376519  0.99764666  0.76951269  1.0
  Al  Al4  1  0.44003398  0.18910899  0.00080255  1.0
  Al  Al5  1  0.06743182  0.69025271  0.12005583  1.0
  Al  Al6  1  0.77215103  0.45258214  0.38787762  1.0
  Al  Al7  1  0.27822775  0.05517506  0.52235414  1.0
  Al  Al8  1  0.72177225  0.94482494  0.47764586  1.0
  Al  Al9  1  0.22784897  0.54741786  0.61212238  1.0
  Al  Al10  1  0.93256818  0.30974729  0.87994417  1.0
  Al  Al11  1  0.55996602  0.81089101  0.99919745  1.0
  Si  Si12  1  0.73895738  0.05435585  0.09660581  1.0
  Si  Si13  1  0.75433386  0.54554271  0.02286384  1.0
  Si  Si14  1  0.05405235  0.29376527  0.49838569  1.0
  Si  Si15  1  0.42994404  0.79377107  0.39283621  1.0
  Si  Si16  1  0.57005596  0.20622893  0.60716379  1.0
  Si  Si17  1  0.94594765  0.70623473  0.50161431  1.0
  Si  Si18  1  0.24566614  0.45445729  0.97713616  1.0
  Si  Si19  1  0.26104262  0.94564415  0.90339419  1.0
  O  O20  1  0.28507465  0.06731102  0.02419654  1.0
  O  O21  1  0.88902652  0.14138767  0.99895353  1.0
  O  O22  1  0.36766343  0.34594350  0.06806895  1.0
  O  O23  1  0.58506275  0.14075540  0.12796571  1.0
  O  O24  1  0.21919653  0.57109895  0.10560734  1.0
  O  O25  1  0.90455578  0.62765344  0.05419626  1.0
  O  O26  1  0.67498570  0.47806600  0.20664745  1.0
  O  O27  1  0.48967215  0.78657270  0.20437937  1.0
  O  O28  1  0.03406376  0.74690920  0.31701494  1.0
  O  O29  1  0.12267752  0.14740964  0.43282014  1.0
  O  O30  1  0.94054376  0.36231524  0.36623536  1.0
  O  O31  1  0.80082261  0.98948470  0.27325333  1.0
  O  O32  1  0.43507619  0.16946229  0.49385194  1.0
  O  O33  1  0.29359069  0.91034012  0.40936104  1.0
  O  O34  1  0.19968681  0.39818510  0.50980190  1.0
  O  O35  1  0.37959235  0.62943797  0.47445666  1.0
  O  O36  1  0.62040765  0.37056203  0.52554334  1.0
  O  O37  1  0.80031319  0.60181490  0.49019810  1.0
  O  O38  1  0.70640931  0.08966088  0.59063896  1.0
  O  O39  1  0.56492381  0.83053771  0.50614806  1.0
  O  O40  1  0.19917739  0.01051530  0.72674667  1.0
  O  O41  1  0.05945624  0.63768476  0.63376464  1.0
  O  O42  1  0.87732248  0.85259036  0.56717986  1.0
  O  O43  1  0.96593624  0.25309080  0.68298506  1.0
  O  O44  1  0.51032785  0.21342830  0.79562063  1.0
  O  O45  1  0.32501430  0.52193400  0.79335255  1.0
  O  O46  1  0.09544422  0.37234656  0.94580374  1.0
  O  O47  1  0.78080347  0.42890105  0.89439266  1.0
  O  O48  1  0.41493725  0.85924460  0.87203429  1.0
  O  O49  1  0.63233657  0.65405650  0.93193105  1.0
  O  O50  1  0.11097348  0.85861233  0.00104647  1.0
  O  O51  1  0.71492535  0.93268898  0.97580346  1.0

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