LiBr

Elasticity Data ELA

MP-ID: mp-976280 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

LiBr

MP-ID

mp-976280

Elements

Sites

Density

2.9032

g/cm³

Volume

99.34

Å³

Cell a

4.1399

Cell b

4.1399

Cell c

6.6933

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
24.83	3.5852	28.8	(1,0,-1,0)
24.83	3.5852	14.4	(1,-1,0,0)
26.64	3.3467	42.9	(0,0,0,2)
28.24	3.1604	100.0	(1,0,-1,1)
28.24	3.1604	50.0	(1,-1,0,1)
36.74	2.4464	18.0	(1,0,-1,2)
36.74	2.4464	9.0	(1,-1,0,2)
43.73	2.0699	12.2	(1,1,-2,0)
43.73	2.0699	24.3	(2,-1,-1,0)
48.03	1.8943	26.5	(1,0,-1,3)
48.03	1.8943	13.3	(1,-1,0,3)
50.94	1.7926	3.8	(2,0,-2,0)
50.94	1.7926	1.9	(2,-2,0,0)
51.94	1.7604	13.0	(1,1,-2,2)
51.94	1.7604	25.9	(2,-1,-1,2)
52.87	1.7316	16.6	(2,0,-2,1)
52.87	1.7316	8.3	(2,-2,0,1)
54.87	1.6733	4.8	(0,0,0,4)
58.40	1.5802	4.5	(2,0,-2,2)
58.40	1.5802	2.3	(2,-2,0,2)
61.12	1.5163	3.4	(1,0,-1,4)
61.12	1.5163	1.7	(1,-1,0,4)
66.96	1.3974	9.7	(2,0,-2,3)
66.96	1.3974	4.8	(2,-2,0,3)

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Energy Properties

Formation Energy/atom

-1.83589

eV/atom

Energy/atom

-3.60883

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.5862

eV/atom

Volume/atom

24.84

Å³

c/a Ratio

1.6168

Electronic Properties

Metallic

Non-metal

Band Gap

4.935

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

19.461

GPa

G_VRH

8.428

GPa

Young's Modulus E

22.095

GPa

Poisson Ratio ν

0.311

Pugh Ratio K/G

2.309

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.201

Lame λ

13.842

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

0.2010

Homogeneous Poisson ν

0.3110

Debye Temperature

451.4

Sound Velocity

1,905.7

m/s

Homogeneity

0.3110

Related Tasks

Related computation task IDs (4)

aaacdoma aaaclnvl aaaehioy aaagbmsb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976280

Reference Citation

The crystal structure and related material properties of LiBr were obtained from the Materials Project database (MP-ID: mp-976280, 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_LiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13986892
_cell_length_b   4.13986892
_cell_length_c   6.69329149
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99993411
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBr
_chemical_formula_sum   'Li2 Br2'
_cell_volume   99.34450241
_cell_formula_units_Z   2
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  0.00000000  -0.00000000  0.37687524  1.0
  Li  Li1  1  0.33333200  0.66666500  0.87687524  1.0
  Br  Br2  1  -0.00000000  0.00000000  0.99812276  1.0
  Br  Br3  1  0.33333200  0.66666500  0.49812276  1.0

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