Li2GaSb

Elasticity Data ELA

MP-ID: mp-631316 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Li2GaSb

MP-ID

mp-631316

Elements

Sites

Density

4.4526

g/cm³

Volume

76.59

Å³

Cell a

4.7668

Cell b

4.7668

Cell c

4.7668

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

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
22.85	3.8921	12.8	(1,1,1)
26.44	3.3706	100.0	(1,1,0)
37.74	2.3834	96.2	(2,1,1)
44.58	2.0326	6.4	(2,2,1)
46.68	1.9460	28.1	(2,2,2)
54.44	1.6853	16.3	(2,2,0)
59.80	1.5466	2.7	(2,0,-1)
61.52	1.5074	36.0	(3,2,1)
68.15	1.3761	32.6	(3,3,2)
72.91	1.2974	2.0	(3,3,1)
80.62	1.1917	10.1	(4,2,2)
85.15	1.1395	2.1	(4,3,2)
86.65	1.1235	17.5	(3,0,-1)

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Energy Properties

Formation Energy/atom

-0.49842

eV/atom

Energy/atom

-10.97904

eV/atom

Energy above Hull

0.0513

eV/atom

Uncorrected Energy

-3.1449

eV/atom

Volume/atom

19.15

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.027

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

35.300

GPa

G_VRH

32.360

GPa

Young's Modulus E

74.358

GPa

Poisson Ratio ν

0.149

Pugh Ratio K/G

1.091

Vickers Hardness Est.

10.810

GPa

Ductility

Ductile

Anisotropy

0.009

Lame λ

13.727

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0090

Homogeneous Poisson ν

0.1490

Debye Temperature

329.4

Sound Velocity

2,960.6

m/s

Homogeneity

0.1490

Related Tasks

Related computation task IDs (2)

aaabxncq aaadyimz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631316

Reference Citation

The crystal structure and related material properties of Li2GaSb were obtained from the Materials Project database (MP-ID: mp-631316, 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_Li2GaSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76677510
_cell_length_b   4.76677510
_cell_length_c   4.76677510
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2GaSb
_chemical_formula_sum   'Li2 Ga1 Sb1'
_cell_volume   76.58769327
_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
  Li  Li0  1  0.25000000  0.25000000  0.25000000  1.0
  Li  Li1  1  0.75000000  0.75000000  0.75000000  1.0
  Ga  Ga2  1  0.00000000  0.00000000  0.00000000  1.0
  Sb  Sb3  1  0.50000000  0.50000000  0.50000000  1.0

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