CaAl2SiO6

弹性数据 ELA

MP-ID: mp-1019584 · Space group: P2/c (#13)

Materials Project API

Basic Information

Formula

CaAl2SiO6

MP-ID

mp-1019584

Elements

Sites

Density

3.3193

g/cm³

Volume

436.48

Å³

Cell a

8.7513

Cell b

5.3344

Cell c

9.6969

α Angle

74.63

β Angle

90.00

γ Angle

90.00

Space Group

P2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
10.11	8.7513	1.1	(1,0,0)
18.98	4.6750	4.2	(0,0,2)
20.30	4.3757	4.1	(2,0,0)
24.30	3.6622	3.2	(1,1,2)
26.81	3.3252	1.4	(2,1,1)
27.93	3.1946	17.7	(2,0,2)
29.97	2.9815	100.0	(2,1,-1)
30.45	2.9360	28.6	(1,0,3)
30.80	2.9030	41.1	(1,1,-2)
32.14	2.7847	1.1	(3,0,1)
34.89	2.5717	1.6	(0,2,0)
35.08	2.5578	39.0	(0,2,2)
35.18	2.5512	1.7	(1,2,1)
35.37	2.5374	25.8	(3,1,0)
35.91	2.5008	49.7	(2,1,3)
38.07	2.3635	3.4	(3,1,2)
39.25	2.2955	18.6	(1,1,4)
40.45	2.2302	10.3	(1,2,3)
40.69	2.2172	2.2	(2,2,0)
40.87	2.2082	13.4	(2,2,2)
42.44	2.1298	13.2	(3,0,3)
42.71	2.1170	15.2	(3,1,-2)
43.00	2.1033	11.9	(2,1,-3)
43.91	2.0617	1.1	(2,0,4)

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Energy Properties

Formation Energy/atom

-3.42825

eV/atom

Energy/atom

-7.88924

eV/atom

Energy above Hull

0.0168

eV/atom

Uncorrected Energy

-7.4770

eV/atom

Volume/atom

10.91

Å³

c/a Ratio

1.1081

Electronic Properties

Metallic

Non-metal

Band Gap

4.606

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

125.948

GPa

G_VRH

71.471

GPa

Young's Modulus E

180.307

GPa

Poisson Ratio ν

0.261

Pugh Ratio K/G

1.762

Vickers Hardness Est.

9.526

GPa

Ductility

Brittle

Anisotropy

0.575

Lame λ

78.301

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.100

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5750

Homogeneous Poisson ν

0.2610

Debye Temperature

839.9

Sound Velocity

5,158.5

m/s

Homogeneity

0.2610

Related Tasks

Related computation task IDs (3)

aaacgblw aaadbsho aaadvehi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019584

Reference Citation

The crystal structure and related material properties of CaAl2SiO6 were obtained from the Materials Project database (MP-ID: mp-1019584, 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

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_CaAl2SiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.75132800
_cell_length_b   5.33435000
_cell_length_c   9.69689454
_cell_angle_alpha   74.62660104
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2SiO6
_chemical_formula_sum   'Ca4 Al8 Si4 O24'
_cell_volume   436.47929042
_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  0.93674600  0.00000000  0.75000000  1.0
  Ca  Ca1  1  0.44201600  0.50000000  0.25000000  1.0
  Ca  Ca2  1  0.55798400  0.50000000  0.75000000  1.0
  Ca  Ca3  1  0.06325400  0.00000000  0.25000000  1.0
  Al  Al4  1  0.65372100  0.82394100  0.96630500  1.0
  Al  Al5  1  0.65372100  0.17605900  0.53369500  1.0
  Al  Al6  1  0.34627900  0.17605900  0.03369500  1.0
  Al  Al7  1  0.34627900  0.82394100  0.46630500  1.0
  Al  Al8  1  0.34718600  0.00000000  0.75000000  1.0
  Al  Al9  1  0.83917900  0.50000000  0.25000000  1.0
  Al  Al10  1  0.16082100  0.50000000  0.75000000  1.0
  Al  Al11  1  0.65281400  0.00000000  0.25000000  1.0
  Si  Si12  1  0.15211500  0.32630900  0.45783700  1.0
  Si  Si13  1  0.15211500  0.67369100  0.04216300  1.0
  Si  Si14  1  0.84788500  0.67369100  0.54216300  1.0
  Si  Si15  1  0.84788500  0.32630900  0.95783700  1.0
  O  O16  1  0.15763800  0.23740500  0.63579400  1.0
  O  O17  1  0.98732600  0.30573600  0.38217900  1.0
  O  O18  1  0.22477400  0.61780800  0.39579500  1.0
  O  O19  1  0.67705800  0.73238300  0.15405900  1.0
  O  O20  1  0.48028600  0.80413900  0.88312600  1.0
  O  O21  1  0.73685600  0.13249200  0.89441000  1.0
  O  O22  1  0.15763800  0.76259500  0.86420600  1.0
  O  O23  1  0.98732600  0.69426400  0.11782100  1.0
  O  O24  1  0.22477400  0.38219200  0.10420500  1.0
  O  O25  1  0.67705800  0.26761700  0.34594100  1.0
  O  O26  1  0.48028600  0.19586100  0.61687400  1.0
  O  O27  1  0.73685600  0.86750800  0.60559000  1.0
  O  O28  1  0.32294200  0.26761700  0.84594100  1.0
  O  O29  1  0.51971400  0.19586100  0.11687400  1.0
  O  O30  1  0.26314400  0.86750800  0.10559000  1.0
  O  O31  1  0.84236200  0.76259500  0.36420600  1.0
  O  O32  1  0.01267400  0.69426400  0.61782100  1.0
  O  O33  1  0.77522600  0.38219200  0.60420500  1.0
  O  O34  1  0.32294200  0.73238300  0.65405900  1.0
  O  O35  1  0.51971400  0.80413900  0.38312600  1.0
  O  O36  1  0.26314400  0.13249200  0.39441000  1.0
  O  O37  1  0.84236200  0.23740500  0.13579400  1.0
  O  O38  1  0.01267400  0.30573600  0.88217900  1.0
  O  O39  1  0.77522600  0.61780800  0.89579500  1.0

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