Ba3BiN

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1013710 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ba3BiN

MP-ID

mp-1013710

Elements

Sites

Density

3.6509

g/cm³

Volume

288.80

Å³

Cell a

6.6100

Cell b

6.6100

Cell c

6.6100

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 24)

2θ	d (Å)	I	hkl
13.40	6.6100	100.0	(1,0,0)
18.99	4.6740	6.8	(1,1,0)
23.31	3.8163	15.9	(1,1,1)
26.98	3.3050	73.3	(2,0,0)
30.23	2.9561	60.4	(2,1,0)
33.20	2.6985	3.6	(2,1,1)
38.52	2.3370	56.9	(2,2,0)
40.96	2.2033	33.8	(2,2,1)
43.29	2.0903	1.8	(3,1,0)
45.51	1.9930	7.1	(3,1,1)
47.66	1.9081	20.5	(2,2,2)
49.73	1.8333	15.6	(3,2,0)
51.75	1.7666	2.1	(3,2,1)
55.62	1.6525	9.7	(4,0,0)
57.49	1.6032	20.5	(3,2,2)
59.32	1.5580	1.1	(4,1,1)
61.11	1.5164	2.8	(3,3,1)
62.88	1.4780	27.0	(4,2,0)
64.62	1.4424	14.6	(4,2,1)
69.69	1.3493	20.0	(4,2,2)
71.34	1.3220	6.9	(5,0,0)
72.98	1.2963	1.2	(5,1,0)
74.61	1.2721	2.1	(3,3,3)
77.82	1.2275	13.3	(5,2,0)

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Energy Properties

Formation Energy/atom

0.61860

eV/atom

Energy/atom

-2.97845

eV/atom

Energy above Hull

1.4674

eV/atom

Uncorrected Energy

-2.9063

eV/atom

Volume/atom

57.76

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

3.970

GPa

G_VRH

6.834

GPa

Young's Modulus E

13.027

GPa

Poisson Ratio ν

-0.047

Pugh Ratio K/G

0.581

Vickers Hardness Est.

8.623

GPa

Ductility

Ductile

Anisotropy

13.742

Lame λ

-0.586

GPa

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

0.200

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

1.2334

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.141%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8658

smaller = more stable mixing

VEC

3.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.622

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

Ba · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

13.7420

Homogeneous Poisson ν

-0.0470

Debye Temperature

161.4

Sound Velocity

1,478.4

m/s

Homogeneity

-0.0470

Related Tasks

Related computation task IDs (5)

aaadoiqn aaadupmx aaaeftue aaaepyvh aaafbgbl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013710

Reference Citation

The crystal structure and related material properties of Ba3BiN were obtained from the Materials Project database (MP-ID: mp-1013710, 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_Ba3BiN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61000000
_cell_length_b   6.61000000
_cell_length_c   6.61000000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3BiN
_chemical_formula_sum   'Ba3 Bi1 N1'
_cell_volume   288.80478100
_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  0.50000000  0.50000000  0.50000000  1.0
  N  N4  1  0.00000000  0.00000000  0.00000000  1.0

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