Ca3Sb2

弹性数据 ELA

MP-ID: mp-1013546 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ca3Sb2

MP-ID

mp-1013546

Elements

Sites

Density

3.1375

g/cm³

Volume

192.52

Å³

Cell a

5.7742

Cell b

5.7742

Cell c

5.7742

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 20)

2θ	d (Å)	I	hkl
15.35	5.7742	5.8	(1,0,0)
21.77	4.0830	100.0	(1,1,0)
26.74	3.3337	17.1	(1,1,1)
30.97	2.8871	71.6	(2,0,0)
34.74	2.5823	2.7	(2,1,0)
38.18	2.3573	47.4	(2,1,1)
44.37	2.0415	51.3	(2,2,0)
47.22	1.9247	1.3	(2,2,1)
49.95	1.8260	21.9	(3,1,0)
52.57	1.7410	6.8	(3,1,1)
55.10	1.6669	17.5	(2,2,2)
59.94	1.5432	25.3	(3,2,1)
64.56	1.4436	8.0	(4,0,0)
69.00	1.3610	12.5	(4,1,1)
71.18	1.3247	2.5	(3,3,1)
73.32	1.2912	21.6	(4,2,0)
77.54	1.2311	6.0	(3,3,2)
81.70	1.1787	16.1	(4,2,2)
85.81	1.1324	14.3	(5,1,0)
87.85	1.1112	1.8	(5,1,1)

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Energy Properties

Formation Energy/atom

-0.67236

eV/atom

Energy/atom

-3.52732

eV/atom

Energy above Hull

0.4212

eV/atom

Uncorrected Energy

-15.2580

eV/atom

Volume/atom

38.50

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.085

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

29.002

GPa

G_VRH

16.206

GPa

Young's Modulus E

40.984

GPa

Poisson Ratio ν

0.264

Pugh Ratio K/G

1.790

Vickers Hardness Est.

2.164

GPa

Ductility

Brittle

Anisotropy

3.692

Lame λ

18.198

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

3.6920

Homogeneous Poisson ν

0.2640

Debye Temperature

222.8

Sound Velocity

2,527.5

m/s

Homogeneity

0.2640

Related Tasks

Related computation task IDs (5)

aaadohjp aaadvqlt aaaehobh aaaepdng aaafbbty

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013546

Reference Citation

The crystal structure and related material properties of Ca3Sb2 were obtained from the Materials Project database (MP-ID: mp-1013546, 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_Ca3Sb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77419811
_cell_length_b   5.77419811
_cell_length_c   5.77419811
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Sb2
_chemical_formula_sum   'Ca3 Sb2'
_cell_volume   192.51963992
_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
  Sb  Sb4  1  0.50000000  0.50000000  0.50000000  1.0

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