Ba3SbN

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1013557 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ba3SbN

MP-ID

mp-1013557

Elements

Sites

Density

5.2532

g/cm³

Volume

173.14

Å³

Cell a

5.5736

Cell b

5.5736

Cell c

5.5736

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 9)

2θ	d (Å)	I	hkl
27.72	3.2179	100.0	(1,1,1)
32.12	2.7868	57.1	(2,0,0)
46.06	1.9706	41.0	(2,2,0)
54.61	1.6805	45.1	(3,1,1)
57.26	1.6090	14.2	(2,2,2)
67.18	1.3934	6.6	(4,0,0)
74.16	1.2787	18.5	(3,3,1)
76.42	1.2463	18.3	(4,2,0)
85.31	1.1377	14.1	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.83198

eV/atom

Energy/atom

-4.47683

eV/atom

Energy above Hull

0.0552

eV/atom

Uncorrected Energy

-4.4046

eV/atom

Volume/atom

34.63

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.200

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

1.3800

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.370%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8691

smaller = more stable mixing

VEC

3.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.542

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.537

Family

Interstitial Alloy

Matrix Element

Ba · 0.600

Related Tasks

Related computation task IDs (5)

aaadawyk aaadoksl aaadvrec aaaesofz aaafbkug

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013557

Reference Citation

The crystal structure and related material properties of Ba3SbN were obtained from the Materials Project database (MP-ID: mp-1013557, 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_Ba3SbN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57358100
_cell_length_b   5.57358100
_cell_length_c   5.57358100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3SbN
_chemical_formula_sum   'Ba3 Sb1 N1'
_cell_volume   173.14220783
_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
  Sb  Sb3  1  0.00000000  0.00000000  0.00000000  1.0
  N  N4  1  0.50000000  0.50000000  0.50000000  1.0

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