LiTm9S10

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296508 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

LiTm9S10

MP-ID

mp-3296508

Elements

Sites

Density

7.8165

g/cm³

Volume

392.59

Å³

Cell a

6.6080

Cell b

7.6190

Cell c

8.5391

α Angle

102.90

β Angle

97.38

γ Angle

106.76

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
10.86	8.1438	11.7	(0,0,1)
12.62	7.0158	7.7	(0,1,0)
14.23	6.2262	5.5	(0,1,-1)
14.31	6.1907	5.6	(1,0,0)
15.68	5.6518	4.6	(1,-1,0)
16.09	5.5071	4.0	(1,0,-1)
18.82	4.7149	3.3	(1,-1,1)
18.82	4.7144	2.7	(0,1,1)
19.40	4.5746	2.5	(1,-1,-1)
19.73	4.5006	2.0	(1,0,1)
21.55	4.1241	2.2	(1,1,-1)
21.83	4.0719	2.2	(0,0,2)
22.03	4.0346	2.1	(0,1,-2)
22.05	4.0320	2.2	(1,1,0)
23.54	3.7794	1.5	(1,0,-2)
24.73	3.6003	1.5	(0,2,-1)
24.73	3.6002	1.5	(1,-2,0)
25.39	3.5086	1.5	(1,-2,1)
25.39	3.5079	1.6	(0,2,0)
26.17	3.4054	1.7	(1,1,-2)
26.57	3.3554	1.4	(1,-1,2)
27.40	3.2549	1.3	(1,1,1)
27.41	3.2544	1.3	(1,-1,-2)
27.41	3.2533	1.3	(2,-1,0)

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Energy Properties

Formation Energy/atom

-2.18473

eV/atom

Energy/atom

-22.12556

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.1256

eV/atom

Volume/atom

19.63

Å³

c/a Ratio

1.2923

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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

0.5401

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.528%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6809

smaller = more stable mixing

VEC

8.900

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)

aaahfomu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296508

Reference Citation

The crystal structure and related material properties of LiTm9S10 were obtained from the Materials Project database (MP-ID: mp-3296508, 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…

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Raw CIF Data

# generated using pymatgen
data_LiTm9S10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.60795082
_cell_length_b   7.61900999
_cell_length_c   8.53910090
_cell_angle_alpha   102.90453227
_cell_angle_beta   97.38196805
_cell_angle_gamma   106.75965854
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTm9S10
_chemical_formula_sum   'Li1 Tm9 S10'
_cell_volume   392.59007871
_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
  Tm  Tm1  1  0.79879071  0.60048757  0.60001342  1.0
  Tm  Tm2  1  0.60131832  0.20045275  0.20317094  1.0
  Tm  Tm3  1  0.39868168  0.79954725  0.79682906  1.0
  Tm  Tm4  1  0.60040032  0.70179199  0.20246544  1.0
  Tm  Tm5  1  0.20120929  0.39951243  0.39998658  1.0
  Tm  Tm6  1  0.39959968  0.29820801  0.79753456  1.0
  Tm  Tm7  1  0.00000000  0.00000000  0.00000000  1.0
  Tm  Tm8  1  0.20138841  0.90145125  0.40280513  1.0
  Tm  Tm9  1  0.79861159  0.09854875  0.59719487  1.0
  S  S10  1  0.70393750  0.64752388  0.90292111  1.0
  S  S11  1  0.50066332  0.25105979  0.49968359  1.0
  S  S12  1  0.70408042  0.15551582  0.90289590  1.0
  S  S13  1  0.29591958  0.84448418  0.09710410  1.0
  S  S14  1  0.49933668  0.74894021  0.50031641  1.0
  S  S15  1  0.09681226  0.45073026  0.70574094  1.0
  S  S16  1  0.29606250  0.35247612  0.09707889  1.0
  S  S17  1  0.90204102  0.05047770  0.29937364  1.0
  S  S18  1  0.09795898  0.94952230  0.70062636  1.0
  S  S19  1  0.90318774  0.54926974  0.29425906  1.0

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