Ca3BiSb

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1013733 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ca3BiSb

MP-ID

mp-1013733

Elements

Sites

Density

3.8183

g/cm³

Volume

196.12

Å³

Cell a

5.8100

Cell b

5.8100

Cell c

5.8100

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 19)

2θ	d (Å)	I	hkl
15.25	5.8100	1.7	(1,0,0)
21.63	4.1083	100.0	(1,1,0)
26.57	3.3544	23.2	(1,1,1)
30.78	2.9050	54.5	(2,0,0)
34.52	2.5983	1.5	(2,1,0)
37.93	2.3719	49.2	(2,1,1)
44.09	2.0542	40.0	(2,2,0)
49.62	1.8373	23.2	(3,1,0)
52.22	1.7518	10.5	(3,1,1)
54.73	1.6772	13.9	(2,2,2)
59.53	1.5528	27.3	(3,2,1)
64.11	1.4525	6.4	(4,0,0)
68.52	1.3694	13.6	(3,3,0)
70.67	1.3329	4.2	(3,3,1)
72.80	1.2992	17.6	(4,2,0)
76.98	1.2387	6.7	(3,3,2)
81.09	1.1860	13.3	(4,2,2)
85.15	1.1394	16.0	(5,1,0)
87.18	1.1181	3.3	(3,3,3)

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Energy Properties

Formation Energy/atom

-0.64573

eV/atom

Energy/atom

-3.45289

eV/atom

Energy above Hull

0.3203

eV/atom

Uncorrected Energy

-3.4145

eV/atom

Volume/atom

39.22

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0045

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

28.372

GPa

G_VRH

15.740

GPa

Young's Modulus E

39.851

GPa

Poisson Ratio ν

0.266

Pugh Ratio K/G

1.803

Vickers Hardness Est.

2.034

GPa

Ductility

Brittle

Anisotropy

3.359

Lame λ

17.879

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

0.000

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

0.1673

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.450%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5071

smaller = more stable mixing

VEC

3.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.261

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

Ca-rich Multi-Component

Matrix Element

Ca · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

3.3590

Homogeneous Poisson ν

0.2660

Debye Temperature

197.8

Sound Velocity

2,258.3

m/s

Homogeneity

0.2660

Related Tasks

Related computation task IDs (5)

aaadbimq aaadomkt aaadumxo aaaepbvr aaafbmbx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013733

Reference Citation

The crystal structure and related material properties of Ca3BiSb were obtained from the Materials Project database (MP-ID: mp-1013733, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ca3BiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81000000
_cell_length_b   5.81000000
_cell_length_c   5.81000000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3BiSb
_chemical_formula_sum   'Ca3 Bi1 Sb1'
_cell_volume   196.12294100
_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
  Sb  Sb4  1  0.50000000  0.50000000  0.50000000  1.0

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