Pr3ThSe6

High-Entropy Materials HEA

MP-ID: mp-3296502 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

Pr3ThSe6

MP-ID

mp-3296502

Elements

Sites

Density

6.9013

g/cm³

Volume

543.07

Å³

Cell a

11.5340

Cell b

4.1570

Cell c

11.3267

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
10.95	8.0815	20.4	(1,0,1)
15.36	5.7670	3.0	(2,0,0)
15.65	5.6633	17.6	(0,0,2)
21.38	4.1570	2.1	(0,1,0)
22.00	4.0407	73.9	(2,0,2)
22.79	3.9025	33.7	(0,1,1)
24.07	3.6966	20.8	(1,1,1)
24.45	3.6406	37.5	(3,0,1)
24.81	3.5882	21.9	(1,0,3)
26.43	3.3722	40.7	(2,1,0)
26.60	3.3511	2.2	(0,1,2)
27.72	3.2180	53.3	(1,1,2)
28.05	3.1809	19.1	(3,0,2)
28.25	3.1588	2.0	(2,0,3)
30.86	2.8975	73.7	(2,1,2)
31.01	2.8835	16.3	(4,0,0)
31.60	2.8317	9.0	(0,0,4)
32.02	2.7949	52.4	(0,1,3)
32.03	2.7944	20.5	(4,0,1)
32.56	2.7500	16.6	(1,0,4)
32.70	2.7388	60.1	(3,1,1)
32.98	2.7163	100.0	(1,1,3)
34.92	2.5696	27.1	(4,0,2)
35.31	2.5418	39.7	(2,0,4)

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Energy Properties

Formation Energy/atom

-2.16340

eV/atom

Energy/atom

-26.91905

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.9191

eV/atom

Volume/atom

27.15

Å³

c/a Ratio

0.9820

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

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

Se · 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

0.8979

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4655

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.655%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6764

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8173

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfomo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296502

Reference Citation

The crystal structure and related material properties of Pr3ThSe6 were obtained from the Materials Project database (MP-ID: mp-3296502, 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_Pr3ThSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.53394541
_cell_length_b   4.15697658
_cell_length_c   11.32666714
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr3ThSe6
_chemical_formula_sum   'Pr6 Th2 Se12'
_cell_volume   543.07224487
_cell_formula_units_Z   2
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  0.48489453  0.25000000  0.18573140  1.0
  Pr  Pr1  1  0.98489453  0.25000000  0.31426860  1.0
  Pr  Pr2  1  0.51390384  0.75000000  0.81355176  1.0
  Pr  Pr3  1  0.01390384  0.75000000  0.68644824  1.0
  Pr  Pr4  1  0.69382927  0.75000000  0.49164189  1.0
  Pr  Pr5  1  0.19382927  0.75000000  0.00835811  1.0
  Th  Th6  1  0.30839084  0.25000000  0.49846947  1.0
  Th  Th7  1  0.80839084  0.25000000  0.00153053  1.0
  Se  Se8  1  0.54414765  0.25000000  0.62303980  1.0
  Se  Se9  1  0.04414765  0.25000000  0.87696020  1.0
  Se  Se10  1  0.45048677  0.75000000  0.37472824  1.0
  Se  Se11  1  0.95048677  0.75000000  0.12527176  1.0
  Se  Se12  1  0.62340876  0.75000000  0.05476249  1.0
  Se  Se13  1  0.12340876  0.75000000  0.44523751  1.0
  Se  Se14  1  0.37737759  0.25000000  0.94404179  1.0
  Se  Se15  1  0.87737759  0.25000000  0.55595821  1.0
  Se  Se16  1  0.72662374  0.25000000  0.29436429  1.0
  Se  Se17  1  0.22662374  0.25000000  0.20563571  1.0
  Se  Se18  1  0.27693600  0.75000000  0.69271480  1.0
  Se  Se19  1  0.77693600  0.75000000  0.80728520  1.0

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