Ca3BiP

弹性数据 ELA

MP-ID: mp-1013558 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ca3BiP

MP-ID

mp-1013558

Elements

Sites

Density

3.7618

g/cm³

Volume

159.00

Å³

Cell a

5.4175

Cell b

5.4175

Cell c

5.4175

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
16.36	5.4175	46.1	(1,0,0)
23.22	3.8307	100.0	(1,1,0)
28.54	3.1278	98.5	(1,1,1)
33.07	2.7087	72.9	(2,0,0)
37.11	2.4228	29.3	(2,1,0)
40.80	2.2117	47.6	(2,1,1)
47.47	1.9154	51.7	(2,2,0)
50.54	1.8058	16.4	(3,0,0)
53.49	1.7132	22.3	(3,1,0)
56.32	1.6334	43.1	(3,1,1)
59.07	1.5639	17.7	(2,2,2)
61.74	1.5025	7.5	(3,2,0)
64.34	1.4479	26.2	(3,2,1)
69.39	1.3544	8.1	(4,0,0)
71.85	1.3139	10.0	(4,1,0)
74.28	1.2769	13.4	(4,1,1)
76.67	1.2429	17.2	(3,3,1)
79.05	1.2114	22.8	(4,2,0)
81.40	1.1822	7.4	(4,2,1)
83.74	1.1550	6.8	(3,3,2)
88.40	1.1058	17.8	(4,2,2)

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Energy Properties

Formation Energy/atom

-1.12178

eV/atom

Energy/atom

-18.84563

eV/atom

Energy above Hull

0.0338

eV/atom

Uncorrected Energy

-18.8456

eV/atom

Volume/atom

31.80

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.076

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

37.265

GPa

G_VRH

27.051

GPa

Young's Modulus E

65.342

GPa

Poisson Ratio ν

0.208

Pugh Ratio K/G

1.378

Vickers Hardness Est.

6.464

GPa

Ductility

Ductile

Anisotropy

0.837

Lame λ

19.231

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

0.8370

Homogeneous Poisson ν

0.2080

Debye Temperature

278.4

Sound Velocity

2,962.9

m/s

Homogeneity

0.2080

Related Tasks

Related computation task IDs (5)

aaadoqrc aaadwblx aaaeimym aaaepbwn aaafbizr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013558

Reference Citation

The crystal structure and related material properties of Ca3BiP were obtained from the Materials Project database (MP-ID: mp-1013558, 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_Ca3BiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41746624
_cell_length_b   5.41746624
_cell_length_c   5.41746624
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3BiP
_chemical_formula_sum   'Ca3 Bi1 P1'
_cell_volume   158.99689413
_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
  Bi  Bi3  1  -0.00000000  0.00000000  0.00000000  1.0
  P  P4  1  0.50000000  0.50000000  0.50000000  1.0

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