Ca3BiAs

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1013545 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ca3BiAs

MP-ID

mp-1013545

Elements

Sites

Density

3.9683

g/cm³

Volume

169.11

Å³

Cell a

5.5300

Cell b

5.5300

Cell c

5.5300

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
16.03	5.5300	12.2	(1,0,0)
22.74	3.9103	100.0	(1,1,0)
27.95	3.1928	46.5	(1,1,1)
32.38	2.7650	61.2	(2,0,0)
36.33	2.4731	8.2	(2,1,0)
39.93	2.2576	48.4	(2,1,1)
46.44	1.9552	44.1	(2,2,0)
49.44	1.8433	4.7	(3,0,0)
52.32	1.7487	22.7	(3,1,0)
55.08	1.6674	20.4	(3,1,1)
57.75	1.5964	15.2	(2,2,2)
60.35	1.5338	2.2	(3,2,0)
62.88	1.4780	26.6	(3,2,1)
67.78	1.3825	7.0	(4,0,0)
70.17	1.3412	3.0	(3,2,2)
72.52	1.3034	13.4	(3,3,0)
74.84	1.2687	8.1	(3,3,1)
77.14	1.2366	19.3	(4,2,0)
79.41	1.2067	2.3	(4,2,1)
81.67	1.1790	6.7	(3,3,2)
86.15	1.1288	14.9	(4,2,2)
88.38	1.1060	1.2	(4,3,0)

Get direct link

Energy Properties

Formation Energy/atom

-1.09000

eV/atom

Energy/atom

-19.95494

eV/atom

Energy above Hull

0.0878

eV/atom

Uncorrected Energy

-3.8149

eV/atom

Volume/atom

33.82

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0031

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

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

0.3682

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.728%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5413

smaller = more stable mixing

VEC

2.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.370

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.476

Family

Ca-rich Multi-Component

Matrix Element

Ca · 0.600

Related Tasks

Related computation task IDs (5)

aaadcapv aaadopvs aaadupfw aaaeozdc aaafbikh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013545

Reference Citation

The crystal structure and related material properties of Ca3BiAs were obtained from the Materials Project database (MP-ID: mp-1013545, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ca3BiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53000000
_cell_length_b   5.53000000
_cell_length_c   5.53000000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3BiAs
_chemical_formula_sum   'Ca3 Bi1 As1'
_cell_volume   169.11237700
_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
  As  As4  1  0.50000000  0.50000000  0.50000000  1.0

Get direct link