CaAl2SiO6

弹性数据 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

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
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)

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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

1.8154

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

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

0.6270

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

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   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

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