Al3BN4

Elasticity Data ELA

MP-ID: mp-1019380 · Space group: P-43m (#215)

Materials Project API

Basic Information

Formula

Al3BN4

MP-ID

mp-1019380

Elements

Sites

Density

3.2680

g/cm³

Volume

75.09

Å³

Cell a

4.2189

Cell b

4.2189

Cell c

4.2189

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 12)

2θ	d (Å)	I	hkl
21.06	4.2189	2.8	(1,0,0)
29.95	2.9832	7.7	(1,1,0)
36.90	2.4358	100.0	(1,1,1)
42.87	2.1094	7.4	(2,0,0)
48.23	1.8867	8.9	(2,1,0)
53.18	1.7224	5.7	(2,1,1)
62.24	1.4916	47.0	(2,2,0)
66.49	1.4063	2.8	(3,0,0)
70.60	1.3341	2.1	(3,1,0)
74.61	1.2720	30.5	(3,1,1)
78.54	1.2179	3.0	(2,2,2)
86.27	1.1275	1.9	(3,2,1)

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Energy Properties

Formation Energy/atom

-1.36116

eV/atom

Energy/atom

-9.36836

eV/atom

Energy above Hull

0.2518

eV/atom

Uncorrected Energy

-7.5291

eV/atom

Volume/atom

9.39

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

3.361

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

223.081

GPa

G_VRH

145.417

GPa

Young's Modulus E

358.380

GPa

Poisson Ratio ν

0.232

Pugh Ratio K/G

1.534

Vickers Hardness Est.

19.321

GPa

Ductility

Ductile

Anisotropy

0.756

Lame λ

126.136

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

0.7560

Homogeneous Poisson ν

0.2320

Debye Temperature

1,042.8

Sound Velocity

7,390.5

m/s

Homogeneity

0.2320

Related Tasks

Related computation task IDs (6)

aaaclmeq aaadoomh aaadtsdp aaadyndb aaaeoxla aaafbkdw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019380

Reference Citation

The crystal structure and related material properties of Al3BN4 were obtained from the Materials Project database (MP-ID: mp-1019380, 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_Al3BN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21888500
_cell_length_b   4.21888500
_cell_length_c   4.21888500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3BN4
_chemical_formula_sum   'Al3 B1 N4'
_cell_volume   75.09189464
_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
  Al  Al0  1  0.50000000  0.50000000  0.00000000  1.0
  Al  Al1  1  0.50000000  0.00000000  0.50000000  1.0
  Al  Al2  1  0.00000000  0.50000000  0.50000000  1.0
  B  B3  1  0.00000000  0.00000000  0.00000000  1.0
  N  N4  1  0.77260900  0.77260900  0.22739100  1.0
  N  N5  1  0.77260900  0.22739100  0.77260900  1.0
  N  N6  1  0.22739100  0.77260900  0.77260900  1.0
  N  N7  1  0.22739100  0.22739100  0.22739100  1.0

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