LiPr9S10

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296963 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

LiPr9S10

MP-ID

mp-3296963

Elements

Sites

Density

5.4998

g/cm³

Volume

481.80

Å³

Cell a

7.0877

Cell b

8.1646

Cell c

9.1218

α Angle

102.93

β Angle

97.49

γ Angle

106.75

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

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
10.17	8.6946	8.6	(0,0,1)
11.77	7.5164	6.6	(0,1,0)
13.28	6.6658	4.6	(0,1,-1)
13.34	6.6375	4.5	(1,0,0)
14.62	6.0596	3.9	(1,-1,0)
15.01	5.9038	3.6	(1,0,-1)
17.58	5.0459	3.0	(1,-1,1)
17.59	5.0410	2.5	(0,1,1)
18.10	4.9000	2.3	(1,-1,-1)
18.43	4.8134	2.2	(1,0,1)
20.08	4.4223	2.0	(1,1,-1)
20.43	4.3473	2.0	(0,0,2)
20.56	4.3208	1.9	(1,1,0)
20.60	4.3126	1.8	(0,1,-2)
21.98	4.0443	1.8	(1,0,-2)
23.05	3.8584	1.4	(1,-2,0)
23.05	3.8580	1.4	(0,2,-1)
23.67	3.7585	1.4	(1,-2,1)
23.67	3.7582	1.5	(0,2,0)
24.40	3.6476	1.5	(1,1,-2)
24.83	3.5858	1.2	(1,-1,2)
25.53	3.4887	1.2	(2,-1,0)
25.58	3.4826	1.2	(1,1,1)
25.59	3.4811	1.2	(1,-1,-2)

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Energy Properties

Formation Energy/atom

-2.23641

eV/atom

Energy/atom

-19.60454

eV/atom

Energy above Hull

0.0005

eV/atom

Uncorrected Energy

-19.6045

eV/atom

Volume/atom

24.09

Å³

c/a Ratio

1.2870

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

0.3968

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.077%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7332

smaller = more stable mixing

VEC

4.400

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)

aaahfpeh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296963

Reference Citation

The crystal structure and related material properties of LiPr9S10 were obtained from the Materials Project database (MP-ID: mp-3296963, 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_LiPr9S10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.08772619
_cell_length_b   8.16458543
_cell_length_c   9.12177253
_cell_angle_alpha   102.92748465
_cell_angle_beta   97.49304900
_cell_angle_gamma   106.74752320
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPr9S10
_chemical_formula_sum   'Li1 Pr9 S10'
_cell_volume   481.80176955
_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
  Pr  Pr1  1  0.80163955  0.60074665  0.60054431  1.0
  Pr  Pr2  1  0.59900604  0.19927200  0.20030630  1.0
  Pr  Pr3  1  0.40099396  0.80072800  0.79969370  1.0
  Pr  Pr4  1  0.60031023  0.70135158  0.20028789  1.0
  Pr  Pr5  1  0.19836045  0.39925335  0.39945569  1.0
  Pr  Pr6  1  0.39968977  0.29864842  0.79971211  1.0
  Pr  Pr7  1  0.00000000  0.00000000  0.00000000  1.0
  Pr  Pr8  1  0.20063531  0.90021992  0.40084765  1.0
  Pr  Pr9  1  0.79936469  0.09978008  0.59915235  1.0
  S  S10  1  0.70764154  0.64524010  0.90295308  1.0
  S  S11  1  0.50027812  0.25158274  0.49979143  1.0
  S  S12  1  0.70876434  0.16024427  0.90392070  1.0
  S  S13  1  0.29123566  0.83975573  0.09607930  1.0
  S  S14  1  0.49972188  0.74841726  0.50020857  1.0
  S  S15  1  0.09774716  0.45227268  0.70963878  1.0
  S  S16  1  0.29235846  0.35475990  0.09704692  1.0
  S  S17  1  0.90007049  0.05025432  0.29942162  1.0
  S  S18  1  0.09992951  0.94974568  0.70057838  1.0
  S  S19  1  0.90225284  0.54772732  0.29036122  1.0

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