Ga3B

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-983230 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ga3B

MP-ID

mp-983230

Elements

Sites

Density

5.8825

g/cm³

Volume

62.10

Å³

Cell a

3.9600

Cell b

3.9600

Cell c

3.9600

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 12)

2θ	d (Å)	I	hkl
22.45	3.9600	25.5	(1,0,0)
31.96	2.8001	21.7	(1,1,0)
39.41	2.2863	100.0	(1,1,1)
45.83	1.9800	48.1	(2,0,0)
51.61	1.7709	11.5	(2,1,0)
56.96	1.6166	8.5	(2,1,1)
66.82	1.4001	29.8	(2,2,0)
71.47	1.3200	5.2	(3,0,0)
76.00	1.2523	3.5	(3,1,0)
80.43	1.1940	34.7	(3,1,1)
84.81	1.1431	10.1	(2,2,2)
89.16	1.0983	2.3	(3,2,0)

Get direct link

Energy Properties

Formation Energy/atom

0.73410

eV/atom

Energy/atom

-9.68457

eV/atom

Energy above Hull

0.7341

eV/atom

Uncorrected Energy

-3.2068

eV/atom

Volume/atom

15.52

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

65.049

GPa

G_VRH

27.884

GPa

Young's Modulus E

73.194

GPa

Poisson Ratio ν

0.312

Pugh Ratio K/G

2.333

Vickers Hardness Est.

2.202

GPa

Ductility

Brittle

Anisotropy

0.034

Lame λ

46.460

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.250

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

Binary Alloy

Matrix Element

Ga · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0340

Homogeneous Poisson ν

0.3120

Debye Temperature

290.6

Sound Velocity

2,435.7

m/s

Homogeneity

0.3120

Related Tasks

Related computation task IDs (5)

aaadntva aaadwprx aaadycwy aaaetfhi aaafsntg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983230

Reference Citation

The crystal structure and related material properties of Ga3B were obtained from the Materials Project database (MP-ID: mp-983230, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ga3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95994900
_cell_length_b   3.95994900
_cell_length_c   3.95994900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga3B
_chemical_formula_sum   'Ga3 B1'
_cell_volume   62.09673675
_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  0.00000000  0.50000000  0.50000000  1.0
  Ga  Ga1  1  0.50000000  0.00000000  0.50000000  1.0
  Ga  Ga2  1  0.50000000  0.50000000  0.00000000  1.0
  B  B3  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link