Ca3SbAs

弹性数据 ELA

MP-ID: mp-1013544 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ca3SbAs

MP-ID

mp-1013544

Elements

Sites

Density

3.1804

g/cm³

Volume

165.47

Å³

Cell a

5.4900

Cell b

5.4900

Cell c

5.4900

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 15)

2θ	d (Å)	I	hkl
22.91	3.8820	100.0	(1,1,0)
28.15	3.1697	49.1	(1,1,1)
32.62	2.7450	89.5	(2,0,0)
40.24	2.2413	46.3	(2,1,1)
46.80	1.9410	62.4	(2,2,0)
52.73	1.7361	21.2	(3,1,0)
55.51	1.6553	19.3	(3,1,1)
58.21	1.5848	21.0	(2,2,2)
63.39	1.4673	24.3	(3,2,1)
68.35	1.3725	9.5	(4,0,0)
73.13	1.2940	12.1	(4,1,1)
75.48	1.2595	7.2	(3,3,1)
77.80	1.2276	26.0	(4,2,0)
82.39	1.1705	6.0	(3,3,2)
86.93	1.1206	19.8	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.90874

eV/atom

Energy/atom

-3.87193

eV/atom

Energy above Hull

0.2044

eV/atom

Uncorrected Energy

-3.8719

eV/atom

Volume/atom

33.09

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.401

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

35.485

GPa

G_VRH

24.198

GPa

Young's Modulus E

59.149

GPa

Poisson Ratio ν

0.222

Pugh Ratio K/G

1.466

Vickers Hardness Est.

5.242

GPa

Ductility

Ductile

Anisotropy

1.447

Lame λ

19.353

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.600

Element Family

Alkali-AlkEarth

Solute Fraction

0.400

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.4470

Homogeneous Poisson ν

0.2220

Debye Temperature

309.6

Sound Velocity

3,052.6

m/s

Homogeneity

0.2220

Related Tasks

Related computation task IDs (5)

aaadomui aaadurtu aaaeacjg aaaeoxlp aaafbjag

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013544

Reference Citation

The crystal structure and related material properties of Ca3SbAs were obtained from the Materials Project database (MP-ID: mp-1013544, 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_Ca3SbAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49000000
_cell_length_b   5.49000000
_cell_length_c   5.49000000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3SbAs
_chemical_formula_sum   'Ca3 Sb1 As1'
_cell_volume   165.46914900
_cell_formula_units_Z   1
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  0.00000000  0.50000000  0.50000000  1.0
  Ca  Ca1  1  0.50000000  0.00000000  0.50000000  1.0
  Ca  Ca2  1  0.50000000  0.50000000  0.00000000  1.0
  Sb  Sb3  1  0.00000000  0.00000000  0.00000000  1.0
  As  As4  1  0.50000000  0.50000000  0.50000000  1.0

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