Ba3SbN

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1013708 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ba3SbN

MP-ID

mp-1013708

Elements

Sites

Density

3.2816

g/cm³

Volume

277.17

Å³

Cell a

6.5200

Cell b

6.5200

Cell c

6.5200

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 21)

2θ	d (Å)	I	hkl
13.58	6.5200	100.0	(1,0,0)
23.64	3.7643	54.9	(1,1,1)
27.36	3.2600	96.6	(2,0,0)
30.66	2.9158	58.1	(2,1,0)
39.08	2.3052	73.6	(2,2,0)
41.55	2.1733	31.8	(2,2,1)
46.18	1.9659	26.4	(3,1,1)
48.36	1.8822	26.2	(2,2,2)
50.47	1.8083	14.5	(3,2,0)
56.45	1.6300	12.3	(4,0,0)
58.35	1.5813	18.8	(4,1,0)
62.05	1.4958	10.9	(3,3,1)
63.85	1.4579	34.0	(4,2,0)
65.62	1.4228	13.3	(4,2,1)
70.80	1.3309	25.1	(4,2,2)
72.48	1.3040	6.3	(4,3,0)
75.82	1.2548	8.2	(5,1,1)
79.10	1.2107	11.9	(5,2,0)
83.96	1.1526	8.1	(4,4,0)
85.57	1.1350	6.6	(5,2,2)
88.78	1.1021	8.6	(5,3,1)

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Energy Properties

Formation Energy/atom

0.50970

eV/atom

Energy/atom

-3.13514

eV/atom

Energy above Hull

1.3969

eV/atom

Uncorrected Energy

-3.0629

eV/atom

Volume/atom

55.43

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

17.510

GPa

G_VRH

7.688

GPa

Young's Modulus E

20.119

GPa

Poisson Ratio ν

0.308

Pugh Ratio K/G

2.278

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

10.151

Lame λ

12.385

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

1.3800

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

0.374

Family

Interstitial Alloy

Matrix Element

Ba · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

10.1510

Homogeneous Poisson ν

0.3080

Debye Temperature

212.7

Sound Velocity

1,711.5

m/s

Homogeneity

0.3080

Related Tasks

Related computation task IDs (5)

aaadqegm aaadvroh aaaefueq aaaemxgr aaafayyb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013708

Reference Citation

The crystal structure and related material properties of Ba3SbN were obtained from the Materials Project database (MP-ID: mp-1013708, 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_Ba3SbN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52000000
_cell_length_b   6.52000000
_cell_length_c   6.52000000
_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   277.16780800
_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  0.50000000  0.50000000  0.50000000  1.0
  N  N4  1  0.00000000  0.00000000  0.00000000  1.0

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