Ca3BiP

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1013702 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ca3BiP

MP-ID

mp-1013702

Elements

Sites

Density

3.0340

g/cm³

Volume

197.14

Å³

Cell a

5.8200

Cell b

5.8200

Cell c

5.8200

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 22)

2θ	d (Å)	I	hkl
15.22	5.8200	100.0	(1,0,0)
21.59	4.1154	73.2	(1,1,0)
26.53	3.3602	1.4	(1,1,1)
30.72	2.9100	54.8	(2,0,0)
34.46	2.6028	57.7	(2,1,0)
37.87	2.3760	35.9	(2,1,1)
44.01	2.0577	39.9	(2,2,0)
46.83	1.9400	31.1	(3,0,0)
49.53	1.8405	17.1	(3,1,0)
52.12	1.7548	1.4	(3,1,1)
54.63	1.6801	13.9	(2,2,2)
57.06	1.6142	13.9	(3,2,0)
59.42	1.5555	20.3	(3,2,1)
63.99	1.4550	6.4	(4,0,0)
66.21	1.4116	17.9	(3,2,2)
68.39	1.3718	10.2	(4,1,1)
72.65	1.3014	17.6	(4,2,0)
74.75	1.2700	12.7	(4,2,1)
76.82	1.2408	5.1	(3,3,2)
80.92	1.1880	13.2	(4,2,2)
82.95	1.1640	6.2	(4,3,0)
84.97	1.1414	12.2	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.31638

eV/atom

Energy/atom

-18.04023

eV/atom

Energy above Hull

0.8392

eV/atom

Uncorrected Energy

-3.1889

eV/atom

Volume/atom

39.43

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0030

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

26.696

GPa

G_VRH

12.171

GPa

Young's Modulus E

31.696

GPa

Poisson Ratio ν

0.302

Pugh Ratio K/G

2.193

Vickers Hardness Est.

0.442

GPa

Ductility

Brittle

Anisotropy

9.009

Lame λ

18.582

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.600

Element Family

Alkali-AlkEarth

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.0902

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.885%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5440

smaller = more stable mixing

VEC

3.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-73.705

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.374

Family

Interstitial Alloy

Matrix Element

Ca · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

9.0090

Homogeneous Poisson ν

0.3020

Debye Temperature

195.7

Sound Velocity

2,237.8

m/s

Homogeneity

0.3020

Related Tasks

Related computation task IDs (5)

aaacfrsj aaadbsdi aaaduqvr aaaepdfy aaafbenm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013702

Reference Citation

The crystal structure and related material properties of Ca3BiP were obtained from the Materials Project database (MP-ID: mp-1013702, 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   5.82000000
_cell_length_b   5.82000000
_cell_length_c   5.82000000
_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   197.13736800
_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  0.50000000  0.50000000  0.50000000  1.0
  P  P4  1  0.00000000  0.00000000  0.00000000  1.0

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