Ga3BN4

Elasticity Data ELA

MP-ID: mp-1019743 · Space group: P-43m (#215)

Materials Project API

Basic Information

Formula

Ga3BN4

MP-ID

mp-1019743

Elements

Sites

Density

5.7230

g/cm³

Volume

80.08

Å³

Cell a

4.3104

Cell b

4.3104

Cell c

4.3104

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-43m

Point Group

-43m

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
20.61	4.3104	15.4	(1,0,0)
29.30	3.0479	18.8	(1,1,0)
36.09	2.4886	100.0	(1,1,1)
41.92	2.1552	29.2	(2,0,0)
47.15	1.9277	14.1	(2,1,0)
51.96	1.7597	9.2	(2,1,1)
60.78	1.5240	39.9	(2,2,0)
64.90	1.4368	5.3	(2,2,1)
68.89	1.3631	3.9	(3,1,0)
72.77	1.2996	34.5	(3,1,1)
76.57	1.2443	7.3	(2,2,2)
80.31	1.1955	1.2	(3,2,0)
84.01	1.1520	3.7	(3,2,1)

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Energy Properties

Formation Energy/atom

-0.63229

eV/atom

Energy/atom

-10.40600

eV/atom

Energy above Hull

0.2235

eV/atom

Uncorrected Energy

-6.5927

eV/atom

Volume/atom

10.01

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

2.396

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

206.368

GPa

G_VRH

134.040

GPa

Young's Modulus E

330.553

GPa

Poisson Ratio ν

0.233

Pugh Ratio K/G

1.540

Vickers Hardness Est.

18.193

GPa

Ductility

Ductile

Anisotropy

0.529

Lame λ

117.008

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.625

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5290

Homogeneous Poisson ν

0.2330

Debye Temperature

740.6

Sound Velocity

5,362.3

m/s

Homogeneity

0.2330

Related Tasks

Related computation task IDs (6)

aaaclmfb aaadoqlq aaadwfyo aaadyldg aaaeoyct aaafbmbu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019743

Reference Citation

The crystal structure and related material properties of Ga3BN4 were obtained from the Materials Project database (MP-ID: mp-1019743, 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_Ga3BN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31038100
_cell_length_b   4.31038100
_cell_length_c   4.31038100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga3BN4
_chemical_formula_sum   'Ga3 B1 N4'
_cell_volume   80.08422536
_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
  Ga  Ga0  1  0.50000000  0.50000000  0.00000000  1.0
  Ga  Ga1  1  0.50000000  0.00000000  0.50000000  1.0
  Ga  Ga2  1  0.00000000  0.50000000  0.50000000  1.0
  B  B3  1  0.00000000  0.00000000  0.00000000  1.0
  N  N4  1  0.77956800  0.77956800  0.22043200  1.0
  N  N5  1  0.77956800  0.22043200  0.77956800  1.0
  N  N6  1  0.22043200  0.77956800  0.77956800  1.0
  N  N7  1  0.22043200  0.22043200  0.22043200  1.0

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