LiHS

Elasticity Data ELA

MP-ID: mp-644419 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

LiHS

MP-ID

mp-644419

Elements

Sites

Density

1.4175

g/cm³

Volume

187.50

Å³

Cell a

6.1011

Cell b

3.9234

Cell c

7.8328

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
22.71	3.9164	1.6	(0,0,2)
25.39	3.5080	1.8	(0,1,1)
27.02	3.3000	98.4	(1,1,0)
27.05	3.2958	100.0	(1,0,2)
29.28	3.0506	31.6	(2,0,0)
29.37	3.0411	2.2	(1,1,1)
32.30	2.7718	37.8	(0,1,2)
37.34	2.4083	1.5	(2,1,0)
37.37	2.4066	1.9	(2,0,2)
44.15	2.0514	55.2	(2,1,2)
46.28	1.9617	12.2	(0,2,0)
46.37	1.9582	12.6	(0,0,4)
50.22	1.8166	1.0	(1,2,1)
50.55	1.8056	13.9	(3,1,0)
50.57	1.8049	14.1	(3,0,2)
54.43	1.6857	19.8	(1,2,2)
54.49	1.6840	20.4	(1,1,4)
55.71	1.6500	6.6	(2,2,0)
55.79	1.6479	7.1	(2,0,4)
60.72	1.5253	5.6	(4,0,0)
67.60	1.3859	6.9	(0,2,4)
70.47	1.3363	6.5	(4,1,2)
70.96	1.3282	8.8	(3,2,2)
71.01	1.3274	9.1	(3,1,4)

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Energy Properties

Formation Energy/atom

-0.93524

eV/atom

Energy/atom

-4.08240

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.5024

eV/atom

Volume/atom

15.62

Å³

c/a Ratio

1.2838

Electronic Properties

Metallic

Non-metal

Band Gap

3.525

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

21.647

GPa

G_VRH

6.659

GPa

Young's Modulus E

18.119

GPa

Poisson Ratio ν

0.360

Pugh Ratio K/G

3.251

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

5.198

Lame λ

17.208

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

5.1980

Homogeneous Poisson ν

0.3600

Debye Temperature

293.0

Sound Velocity

2,440.3

m/s

Homogeneity

0.3600

Related Tasks

Related computation task IDs (3)

aaabprjj aaaclsgo aaaelsza

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-644419

Reference Citation

The crystal structure and related material properties of LiHS were obtained from the Materials Project database (MP-ID: mp-644419, 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_LiHS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.10113486
_cell_length_b   3.92342269
_cell_length_c   7.83276648
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHS
_chemical_formula_sum   'Li4 H4 S4'
_cell_volume   187.49552344
_cell_formula_units_Z   4
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  0.24984046  0.49682867  0.24852301  1.0
  Li  Li1  1  0.75015954  0.49682867  0.24852301  1.0
  Li  Li2  1  0.75015954  0.50317133  0.74852301  1.0
  Li  Li3  1  0.24984046  0.50317133  0.74852301  1.0
  H  H4  1  -0.00000000  0.01051669  0.93413069  1.0
  H  H5  1  -0.00000000  0.98948331  0.43413069  1.0
  H  H6  1  0.50000000  0.87503333  0.49904253  1.0
  H  H7  1  0.50000000  0.12496667  0.99904253  1.0
  S  S8  1  -0.00000000  0.00314760  0.76279802  1.0
  S  S9  1  -0.00000000  0.99685240  0.26279802  1.0
  S  S10  1  0.50000000  0.53296713  0.49959074  1.0
  S  S11  1  0.50000000  0.46703287  0.99959074  1.0

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