Pr7ThS12

High-Entropy Materials HEA

MP-ID: mp-3296433 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Pr7ThS12

MP-ID

mp-3296433

Elements

Sites

Density

5.4829

g/cm³

Volume

485.53

Å³

Cell a

4.0605

Cell b

10.8030

Cell c

11.0686

α Angle

89.82

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
7.99	11.0686	9.6	(0,0,1)
8.18	10.8030	7.9	(0,1,0)
11.43	7.7433	5.6	(0,1,1)
11.46	7.7188	5.6	(0,1,-1)
16.01	5.5343	16.5	(0,0,2)
16.41	5.4015	4.8	(0,2,0)
17.99	4.9319	2.3	(0,1,2)
18.03	4.9192	2.6	(0,1,-2)
18.25	4.8604	4.0	(0,2,1)
18.30	4.8482	1.4	(0,2,-1)
21.89	4.0605	1.1	(1,0,0)
22.97	3.8717	96.1	(0,2,2)
23.04	3.8594	92.0	(0,2,-2)
23.33	3.8121	1.9	(1,0,1)
23.40	3.8009	100.0	(1,1,0)
24.72	3.6010	1.1	(0,3,0)
24.76	3.5961	21.4	(1,1,1)
24.78	3.5936	50.6	(1,1,-1)
25.49	3.4949	48.0	(0,1,3)
25.54	3.4881	50.4	(0,1,-3)
26.00	3.4275	48.7	(0,3,1)
26.05	3.4211	48.4	(0,3,-1)
27.24	3.2738	51.6	(1,0,2)
27.48	3.2457	1.1	(1,2,0)

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Energy Properties

Formation Energy/atom

-2.36716

eV/atom

Energy/atom

-21.15273

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.1527

eV/atom

Volume/atom

24.28

Å³

c/a Ratio

2.7259

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0028

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8237

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8484

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.420%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7008

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7498

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfojx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296433

Reference Citation

The crystal structure and related material properties of Pr7ThS12 were obtained from the Materials Project database (MP-ID: mp-3296433, 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_Pr7ThS12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06050295
_cell_length_b   10.80300612
_cell_length_c   11.06860932
_cell_angle_alpha   89.81798817
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr7ThS12
_chemical_formula_sum   'Pr7 Th1 S12'
_cell_volume   485.52916280
_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
  Pr  Pr0  1  0.25000000  0.00736000  0.31110888  1.0
  Pr  Pr1  1  0.75000000  0.99682262  0.69198691  1.0
  Pr  Pr2  1  0.75000000  0.50252738  0.19185253  1.0
  Pr  Pr3  1  0.25000000  0.49265229  0.80644764  1.0
  Pr  Pr4  1  0.25000000  0.68691914  0.49040786  1.0
  Pr  Pr5  1  0.75000000  0.31380174  0.50977300  1.0
  Pr  Pr6  1  0.75000000  0.18801087  0.00979239  1.0
  Th  Th7  1  0.25000000  0.81252539  0.99062083  1.0
  S  S8  1  0.25000000  0.05137493  0.88206581  1.0
  S  S9  1  0.75000000  0.94226214  0.11916285  1.0
  S  S10  1  0.75000000  0.55492044  0.62144856  1.0
  S  S11  1  0.25000000  0.44754688  0.37802656  1.0
  S  S12  1  0.25000000  0.12726606  0.54724931  1.0
  S  S13  1  0.75000000  0.87248869  0.45372578  1.0
  S  S14  1  0.75000000  0.63131427  0.95248602  1.0
  S  S15  1  0.25000000  0.37495580  0.04520451  1.0
  S  S16  1  0.25000000  0.70188887  0.22316412  1.0
  S  S17  1  0.75000000  0.29711698  0.77111861  1.0
  S  S18  1  0.75000000  0.20039337  0.27008761  1.0
  S  S19  1  0.25000000  0.79785113  0.73427022  1.0

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