CaAl2SiO6

Elasticity Data ELA

MP-ID: mp-1019573 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

CaAl2SiO6

MP-ID

mp-1019573

Elements

Sites

Density

3.3260

g/cm³

Volume

435.60

Å³

Cell a

5.3382

Cell b

8.7393

Cell c

9.6907

α Angle

89.61

β Angle

74.49

γ Angle

89.36

Space Group

Point Group

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
19.01	4.6689	7.6	(0,0,2)
20.32	4.3693	8.2	(0,2,0)
24.19	3.6791	2.0	(1,1,2)
24.40	3.6483	4.5	(1,-1,2)
26.66	3.3435	1.3	(1,2,1)
26.98	3.3045	1.6	(1,-2,1)
27.91	3.1965	17.5	(0,2,2)
28.02	3.1840	14.7	(0,2,-2)
29.92	2.9867	100.0	(1,2,-1)
30.10	2.9689	81.8	(1,-2,-1)
30.45	2.9358	25.7	(0,1,3)
30.53	2.9285	26.9	(0,1,-3)
30.82	2.9014	33.3	(1,1,-2)
30.88	2.8956	42.8	(1,-1,-2)
32.15	2.7839	1.5	(0,3,1)
34.89	2.5718	2.9	(2,0,0)
35.05	2.5605	1.9	(2,1,1)
35.05	2.5604	72.8	(2,0,2)
35.26	2.5453	22.1	(1,3,0)
35.27	2.5445	1.0	(2,-1,1)
35.57	2.5241	24.4	(1,-3,0)
35.75	2.5114	44.7	(1,2,3)
36.09	2.4888	45.4	(1,-2,3)
37.89	2.3743	2.9	(1,3,2)

Get direct link

Energy Properties

Formation Energy/atom

-3.42811

eV/atom

Energy/atom

-7.88909

eV/atom

Energy above Hull

0.0169

eV/atom

Uncorrected Energy

-7.4769

eV/atom

Volume/atom

10.89

Å³

c/a Ratio

Electronic Properties

Metallic

Non-metal

Band Gap

4.619

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

126.050

GPa

G_VRH

71.871

GPa

Young's Modulus E

181.178

GPa

Poisson Ratio ν

0.260

Pugh Ratio K/G

1.754

Vickers Hardness Est.

9.637

GPa

Ductility

Brittle

Anisotropy

0.627

Lame λ

78.136

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

0.100

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.6270

Homogeneous Poisson ν

0.2600

Debye Temperature

841.8

Sound Velocity

5,167.1

m/s

Homogeneity

0.2600

Related Tasks

Related computation task IDs (5)

aaadqeem aaadvghf aaadzjfz aaaepmop aaafaxvd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019573

Reference Citation

The crystal structure and related material properties of CaAl2SiO6 were obtained from the Materials Project database (MP-ID: mp-1019573, 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_CaAl2SiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33814600
_cell_length_b   8.73929410
_cell_length_c   9.69073631
_cell_angle_alpha   89.61032869
_cell_angle_beta   74.49137709
_cell_angle_gamma   89.35771716
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2SiO6
_chemical_formula_sum   'Ca4 Al8 Si4 O24'
_cell_volume   435.59741260
_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  0.74407300  0.69098000  0.00024200  1.0
  Ca  Ca1  1  0.24572000  0.18832400  0.50225000  1.0
  Ca  Ca2  1  0.25308100  0.31229500  0.00017800  1.0
  Ca  Ca3  1  0.75527700  0.80880800  0.49844400  1.0
  Al  Al4  1  0.07631000  0.89946900  0.71586600  1.0
  Al  Al5  1  0.57448100  0.40207700  0.21313200  1.0
  Al  Al6  1  0.42812200  0.90519200  0.28472500  1.0
  Al  Al7  1  0.42492500  0.59595300  0.78550000  1.0
  Al  Al8  1  0.74653900  0.08930000  0.99934900  1.0
  Al  Al9  1  0.26654500  0.59425300  0.49533500  1.0
  Al  Al10  1  0.25049500  0.90672400  0.00104600  1.0
  Al  Al11  1  0.73893600  0.40897100  0.50314700  1.0
  Si  Si12  1  0.92286300  0.40120100  0.79037300  1.0
  Si  Si13  1  0.92332200  0.09847900  0.29138300  1.0
  Si  Si14  1  0.57424800  0.09420500  0.70836600  1.0
  Si  Si15  1  0.07521000  0.59624100  0.21130500  1.0
  O  O16  1  0.98121000  0.92271700  0.90534100  1.0
  O  O17  1  0.06140500  0.72784400  0.62813300  1.0
  O  O18  1  0.38262600  0.98445500  0.64413400  1.0
  O  O19  1  0.47304700  0.41416500  0.40208600  1.0
  O  O20  1  0.55752900  0.23332100  0.12294000  1.0
  O  O21  1  0.88161400  0.48822500  0.14675900  1.0
  O  O22  1  0.51647800  0.92235500  0.09667100  1.0
  O  O23  1  0.45604600  0.73198700  0.36677800  1.0
  O  O24  1  0.11816300  0.98869700  0.35671400  1.0
  O  O25  1  0.00321500  0.40988900  0.61178700  1.0
  O  O26  1  0.94858600  0.23420300  0.86264100  1.0
  O  O27  1  0.63160500  0.47414800  0.85704400  1.0
  O  O28  1  0.01663300  0.08668100  0.11319200  1.0
  O  O29  1  0.93720500  0.26522700  0.36501500  1.0
  O  O30  1  0.63267400  0.02708700  0.35395900  1.0
  O  O31  1  0.53043300  0.57807700  0.59830000  1.0
  O  O32  1  0.43807900  0.76752100  0.87160100  1.0
  O  O33  1  0.11726900  0.51150000  0.85222100  1.0
  O  O34  1  0.48393000  0.08695100  0.88578100  1.0
  O  O35  1  0.55180700  0.26093600  0.63567800  1.0
  O  O36  1  0.86671800  0.02180200  0.64643200  1.0
  O  O37  1  0.99269300  0.57835200  0.38914800  1.0
  O  O38  1  0.05383900  0.76623000  0.14376400  1.0
  O  O39  1  0.36704800  0.52516000  0.14324100  1.0

Get direct link