Ba3N2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1013528 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ba3N2

MP-ID

mp-1013528

Elements

Sites

Density

4.7206

g/cm³

Volume

154.77

Å³

Cell a

5.3691

Cell b

5.3691

Cell c

5.3691

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
16.51	5.3691	31.8	(1,0,0)
23.43	3.7965	16.5	(1,1,0)
28.80	3.0998	100.0	(1,1,1)
33.38	2.6845	58.1	(2,0,0)
37.45	2.4011	16.4	(2,1,0)
41.18	2.1919	8.1	(2,1,1)
47.92	1.8983	40.7	(2,2,0)
51.03	1.7897	8.3	(3,0,0)
54.01	1.6979	3.9	(3,1,0)
56.88	1.6188	43.5	(3,1,1)
59.66	1.5499	13.9	(2,2,2)
62.36	1.4891	3.7	(3,2,0)
64.99	1.4349	4.7	(3,2,1)
70.11	1.3423	6.5	(4,0,0)
72.60	1.3022	4.7	(4,1,0)
75.06	1.2655	2.4	(4,1,1)
77.49	1.2318	17.9	(3,3,1)
79.90	1.2006	18.1	(4,2,0)
82.29	1.1716	3.4	(4,2,1)
84.67	1.1447	1.2	(3,3,2)
89.40	1.0960	14.2	(4,2,2)

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Energy Properties

Formation Energy/atom

0.11287

eV/atom

Energy/atom

-4.37383

eV/atom

Energy above Hull

0.6831

eV/atom

Uncorrected Energy

-4.2294

eV/atom

Volume/atom

30.95

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

36.533

GPa

G_VRH

21.825

GPa

Young's Modulus E

54.602

GPa

Poisson Ratio ν

0.251

Pugh Ratio K/G

1.674

Vickers Hardness Est.

3.646

GPa

Ductility

Ductile

Anisotropy

0.878

Lame λ

21.983

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.400

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.467

Family

Binary Alloy

Matrix Element

Ba · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.8780

Homogeneous Poisson ν

0.2510

Debye Temperature

566.7

Sound Velocity

2,387.4

m/s

Homogeneity

0.2510

Related Tasks

Related computation task IDs (5)

aaadbquq aaadokmr aaadwcuv aaaepavg aaafblxw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013528

Reference Citation

The crystal structure and related material properties of Ba3N2 were obtained from the Materials Project database (MP-ID: mp-1013528, 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_Ba3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36906200
_cell_length_b   5.36906200
_cell_length_c   5.36906200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3N2
_chemical_formula_sum   'Ba3 N2'
_cell_volume   154.77302014
_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
  N  N3  1  0.00000000  0.00000000  0.00000000  1.0
  N  N4  1  0.50000000  0.50000000  0.50000000  1.0

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