Ba3BiAs

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1013563 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ba3BiAs

MP-ID

mp-1013563

Elements

Sites

Density

4.7383

g/cm³

Volume

243.87

Å³

Cell a

6.2477

Cell b

6.2477

Cell c

6.2477

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
20.10	4.4178	20.2	(1,1,0)
24.68	3.6071	100.0	(1,1,1)
28.57	3.1239	87.8	(2,0,0)
35.19	2.5506	10.3	(2,1,1)
40.85	2.2089	67.0	(2,2,0)
45.93	1.9757	5.0	(3,1,0)
48.31	1.8838	49.4	(3,1,1)
50.61	1.8036	24.0	(2,2,2)
54.99	1.6698	6.0	(3,2,1)
59.15	1.5619	11.3	(4,0,0)
63.14	1.4726	3.0	(3,3,0)
65.08	1.4333	20.6	(3,3,1)
66.98	1.3970	31.4	(4,2,0)
70.73	1.3320	1.4	(3,3,2)
74.39	1.2753	23.4	(4,2,2)
77.98	1.2253	3.4	(4,3,1)
79.76	1.2024	15.8	(3,3,3)
85.04	1.1407	1.9	(5,2,1)
88.54	1.1045	7.8	(4,4,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.82431

eV/atom

Energy/atom

-3.68772

eV/atom

Energy above Hull

0.1624

eV/atom

Uncorrected Energy

-3.6877

eV/atom

Volume/atom

48.77

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0029

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.036%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5949

smaller = more stable mixing

VEC

2.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.426

Family

Ba-rich Multi-Component

Matrix Element

Ba · 0.600

Related Tasks

Related computation task IDs (5)

aaadoceh aaadvuau aaadxakc aaaepfmm aaafbdsi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013563

Reference Citation

The crystal structure and related material properties of Ba3BiAs were obtained from the Materials Project database (MP-ID: mp-1013563, 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_Ba3BiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24772800
_cell_length_b   6.24772800
_cell_length_c   6.24772800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3BiAs
_chemical_formula_sum   'Ba3 Bi1 As1'
_cell_volume   243.87447178
_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
  Ba  Ba0  1  0.00000000  0.50000000  0.50000000  1.0
  Ba  Ba1  1  0.50000000  0.00000000  0.50000000  1.0
  Ba  Ba2  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