Ca3SbP

弹性数据 ELA

MP-ID: mp-1013550 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ca3SbP

MP-ID

mp-1013550

Elements

Sites

Density

2.9069

g/cm³

Volume

155.93

Å³

Cell a

5.3824

Cell b

5.3824

Cell c

5.3824

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 21)

2θ	d (Å)	I	hkl
16.47	5.3824	10.9	(1,0,0)
23.37	3.8060	63.9	(1,1,0)
28.73	3.1076	100.0	(1,1,1)
33.29	2.6912	83.1	(2,0,0)
37.36	2.4071	7.4	(2,1,0)
41.08	2.1974	28.4	(2,1,1)
47.80	1.9030	56.7	(2,2,0)
50.90	1.7942	4.1	(3,0,0)
53.86	1.7021	12.9	(3,1,0)
56.72	1.6229	40.4	(3,1,1)
59.49	1.5538	18.9	(2,2,2)
62.18	1.4928	1.9	(3,2,0)
64.81	1.4385	14.8	(3,2,1)
69.91	1.3456	8.5	(4,0,0)
72.39	1.3054	2.4	(3,2,2)
74.84	1.2687	7.5	(4,1,1)
77.26	1.2348	15.3	(3,3,1)
79.66	1.2036	23.5	(4,2,0)
82.05	1.1746	1.8	(4,2,1)
84.41	1.1475	3.8	(3,3,2)
89.12	1.0987	18.1	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.98297

eV/atom

Energy/atom

-4.09523

eV/atom

Energy above Hull

0.0200

eV/atom

Uncorrected Energy

-12.3138

eV/atom

Volume/atom

31.19

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.658

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

38.669

GPa

G_VRH

27.881

GPa

Young's Modulus E

67.436

GPa

Poisson Ratio ν

0.209

Pugh Ratio K/G

1.387

Vickers Hardness Est.

6.557

GPa

Ductility

Ductile

Anisotropy

0.997

Lame λ

20.082

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

0.200

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.9970

Homogeneous Poisson ν

0.2090

Debye Temperature

323.6

Sound Velocity

3,422.5

m/s

Homogeneity

0.2090

Related Tasks

Related computation task IDs (6)

aaadokrs aaadwduq aaaehetw aaaepamd aaafbmxw aaagbnpg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013550

Reference Citation

The crystal structure and related material properties of Ca3SbP were obtained from the Materials Project database (MP-ID: mp-1013550, 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_Ca3SbP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38244377
_cell_length_b   5.38244377
_cell_length_c   5.38244377
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3SbP
_chemical_formula_sum   'Ca3 Sb1 P1'
_cell_volume   155.93316877
_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
  P  P4  1  0.50000000  0.50000000  0.50000000  1.0

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