Ba3AsN

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1013734 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ba3AsN

MP-ID

mp-1013734

Elements

Sites

Density

5.0334

g/cm³

Volume

165.25

Å³

Cell a

5.4876

Cell b

5.4876

Cell c

5.4876

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 13)

2θ	d (Å)	I	hkl
16.15	5.4876	6.5	(1,0,0)
22.92	3.8803	1.7	(1,1,0)
28.17	3.1683	100.0	(1,1,1)
32.64	2.7438	57.5	(2,0,0)
36.62	2.4541	3.2	(2,1,0)
46.83	1.9402	41.0	(2,2,0)
49.85	1.8292	1.6	(3,0,0)
55.54	1.6546	44.7	(3,1,1)
58.24	1.5841	14.2	(2,2,2)
68.38	1.3719	6.6	(4,0,0)
75.52	1.2589	18.4	(3,3,1)
77.84	1.2271	18.4	(4,2,0)
86.98	1.1202	14.2	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.74282

eV/atom

Energy/atom

-4.49589

eV/atom

Energy above Hull

0.0811

eV/atom

Uncorrected Energy

-4.4237

eV/atom

Volume/atom

33.05

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

38.422

GPa

G_VRH

27.293

GPa

Young's Modulus E

66.203

GPa

Poisson Ratio ν

0.213

Pugh Ratio K/G

1.408

Vickers Hardness Est.

6.276

GPa

Ductility

Ductile

Anisotropy

0.203

Lame λ

20.227

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.008%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8854

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

0.480

Family

Interstitial Alloy

Matrix Element

Ba · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2030

Homogeneous Poisson ν

0.2130

Debye Temperature

786.6

Sound Velocity

2,574.3

m/s

Homogeneity

0.2130

Related Tasks

Related computation task IDs (5)

aaadasrv aaadooln aaadwbxm aaaeptfd aaafbigz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013734

Reference Citation

The crystal structure and related material properties of Ba3AsN were obtained from the Materials Project database (MP-ID: mp-1013734, 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_Ba3AsN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48758500
_cell_length_b   5.48758500
_cell_length_c   5.48758500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3AsN
_chemical_formula_sum   'Ba3 As1 N1'
_cell_volume   165.25088002
_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
  As  As3  1  0.00000000  0.00000000  0.00000000  1.0
  N  N4  1  0.50000000  0.50000000  0.50000000  1.0

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