GaBN2

弹性数据 ELA

MP-ID: mp-1007823 · Space group: P-4m2 (#115)

Materials Project API

Basic Information

Formula

GaBN2

MP-ID

mp-1007823

Elements

Sites

Density

5.2694

g/cm³

Volume

34.21

Å³

Cell a

2.8372

Cell b

2.8372

Cell c

4.2494

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4m2

Point Group

-42m

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 16)

2θ	d (Å)	I	hkl
20.90	4.2494	47.0	(0,0,1)
31.53	2.8372	49.2	(1,0,0)
38.14	2.3596	100.0	(1,0,1)
42.55	2.1247	9.4	(0,0,2)
45.20	2.0062	13.4	(1,1,0)
50.29	1.8142	33.5	(1,1,1)
53.91	1.7007	22.9	(1,0,2)
63.81	1.4587	27.1	(1,1,2)
65.84	1.4186	13.3	(2,0,0)
65.95	1.4165	4.6	(0,0,3)
69.91	1.3456	8.1	(2,0,1)
74.83	1.2688	8.0	(2,1,0)
74.94	1.2673	11.7	(1,0,3)
78.70	1.2158	21.1	(2,1,1)
81.60	1.1798	6.1	(2,0,2)
83.56	1.1571	3.5	(1,1,3)

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Energy Properties

Formation Energy/atom

-0.65715

eV/atom

Energy/atom

-9.91881

eV/atom

Energy above Hull

0.3844

eV/atom

Uncorrected Energy

-7.0894

eV/atom

Volume/atom

8.55

Å³

c/a Ratio

1.4977

Electronic Properties

Metallic

Non-metal

Band Gap

3.143

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

247.284

GPa

G_VRH

173.186

GPa

Young's Modulus E

421.223

GPa

Poisson Ratio ν

0.216

Pugh Ratio K/G

1.428

Vickers Hardness Est.

23.889

GPa

Ductility

Ductile

Anisotropy

0.323

Lame λ

131.827

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.750

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3230

Homogeneous Poisson ν

0.2160

Debye Temperature

922.8

Sound Velocity

6,340.1

m/s

Homogeneity

0.2160

Related Tasks

Related computation task IDs (6)

aaaciqqw aaaclmae aaadwofv aaadyafv aaaeohtf aaafckub

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1007823

Reference Citation

The crystal structure and related material properties of GaBN2 were obtained from the Materials Project database (MP-ID: mp-1007823, 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_GaBN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83720000
_cell_length_b   2.83720000
_cell_length_c   4.24938700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaBN2
_chemical_formula_sum   'Ga1 B1 N2'
_cell_volume   34.20630685
_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  0.50000000  1.0
  B  B1  1  0.00000000  0.00000000  0.00000000  1.0
  N  N2  1  0.50000000  0.00000000  0.80161700  1.0
  N  N3  1  0.00000000  0.50000000  0.19838300  1.0

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