LiHo9S10

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296428 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

LiHo9S10

MP-ID

mp-3296428

Elements

Sites

Density

7.4105

g/cm³

Volume

406.03

Å³

Cell a

6.6904

Cell b

7.7160

Cell c

8.6199

α Angle

102.98

β Angle

97.47

γ Angle

106.77

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
10.77	8.2145	10.8	(0,0,1)
12.47	7.1007	7.8	(0,1,0)
14.06	6.3011	5.3	(0,1,-1)
14.14	6.2647	5.4	(1,0,0)
15.48	5.7233	4.4	(1,-1,0)
15.90	5.5741	4.0	(1,0,-1)
18.61	4.7675	3.3	(1,-1,1)
18.64	4.7608	2.7	(0,1,1)
19.18	4.6275	2.4	(1,-1,-1)
19.53	4.5448	2.1	(1,0,1)
21.28	4.1762	2.2	(1,1,-1)
21.64	4.1073	2.2	(0,0,2)
21.79	4.0791	2.0	(1,1,0)
21.80	4.0764	2.0	(0,1,-2)
23.29	3.8200	1.6	(1,0,-2)
24.41	3.6461	1.6	(0,2,-1)
24.42	3.6456	1.5	(1,-2,0)
25.07	3.5523	1.5	(1,-2,1)
25.08	3.5503	1.6	(0,2,0)
25.86	3.4459	1.6	(1,1,-2)
26.30	3.3883	1.4	(1,-1,2)
27.07	3.2936	1.3	(2,-1,0)
27.12	3.2880	1.3	(1,1,1)
27.12	3.2878	1.3	(1,-1,-2)

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Energy Properties

Formation Energy/atom

-2.21574

eV/atom

Energy/atom

-21.14870

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.1487

eV/atom

Volume/atom

20.30

Å³

c/a Ratio

1.2884

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1142

J/mol·K

Ω Parameter

0.5204

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.528%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6895

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.633

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7789

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.498

Family

S-rich Multi-Component

Matrix Element

S · 0.500

Related Tasks

Related computation task IDs (1)

aaahfojs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296428

Reference Citation

The crystal structure and related material properties of LiHo9S10 were obtained from the Materials Project database (MP-ID: mp-3296428, 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_LiHo9S10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69044367
_cell_length_b   7.71598033
_cell_length_c   8.61986998
_cell_angle_alpha   102.97846074
_cell_angle_beta   97.47080671
_cell_angle_gamma   106.76996773
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHo9S10
_chemical_formula_sum   'Li1 Ho9 S10'
_cell_volume   406.02567959
_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  0.00000000  0.50000000  0.00000000  1.0
  Ho  Ho1  1  0.80017203  0.60095754  0.60034625  1.0
  Ho  Ho2  1  0.60035422  0.19956841  0.20197302  1.0
  Ho  Ho3  1  0.39964578  0.80043159  0.79802698  1.0
  Ho  Ho4  1  0.60094555  0.70245448  0.20196214  1.0
  Ho  Ho5  1  0.19982797  0.39904246  0.39965375  1.0
  Ho  Ho6  1  0.39905445  0.29754552  0.79803786  1.0
  Ho  Ho7  1  0.00000000  0.00000000  0.00000000  1.0
  Ho  Ho8  1  0.20169266  0.90143297  0.40222598  1.0
  Ho  Ho9  1  0.79830734  0.09856703  0.59777402  1.0
  S  S10  1  0.70409981  0.64692636  0.90260609  1.0
  S  S11  1  0.50083684  0.25159107  0.49966388  1.0
  S  S12  1  0.70569451  0.15691070  0.90313587  1.0
  S  S13  1  0.29430549  0.84308930  0.09686413  1.0
  S  S14  1  0.49916316  0.74840893  0.50033612  1.0
  S  S15  1  0.09743209  0.45113774  0.70641665  1.0
  S  S16  1  0.29590019  0.35307364  0.09739391  1.0
  S  S17  1  0.90136391  0.05052324  0.29947046  1.0
  S  S18  1  0.09863609  0.94947676  0.70052954  1.0
  S  S19  1  0.90256791  0.54886226  0.29358335  1.0

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