Pr(ThSe2)6

High-Entropy Materials HEA

MP-ID: mp-3292206 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

Pr(ThSe2)6

MP-ID

mp-3292206

Elements

Sites

Density

8.3415

g/cm³

Volume

493.82

Å³

Cell a

4.1739

Cell b

11.6882

Cell c

11.6882

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P-6

Point Group

-6

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
8.74	10.1223	4.1	(0,1,-1,-1)
8.74	10.1223	8.2	(0,1,-1,0)
17.52	5.0612	1.7	(0,2,-2,-2)
17.52	5.0612	1.7	(0,2,-2,0)
17.52	5.0612	1.7	(0,0,0,2)
21.29	4.1739	1.4	(1,0,-1,0)
23.05	3.8587	53.8	(1,1,-2,-1)
23.25	3.8259	63.0	(0,3,-3,-2)
23.25	3.8259	63.0	(0,1,-1,-3)
23.25	3.8259	63.2	(0,2,-2,1)
26.24	3.3966	18.8	(1,2,-3,-1)
26.24	3.3966	9.4	(1,1,-2,1)
26.42	3.3741	4.5	(0,3,-3,-3)
26.42	3.3741	4.5	(0,3,-3,0)
26.42	3.3741	4.5	(0,0,0,3)
27.70	3.2201	44.6	(1,2,-3,-2)
27.70	3.2201	22.3	(1,0,-1,2)
30.59	2.9221	6.1	(0,4,-4,-2)
30.59	2.9221	6.1	(0,2,-2,-4)
30.59	2.9221	6.1	(0,2,-2,2)
31.73	2.8203	100.0	(1,3,-4,-2)
31.73	2.8203	23.5	(1,-1,0,3)
31.73	2.8203	61.7	(1,2,-3,1)
31.88	2.8074	3.7	(0,4,-4,-3)

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Energy Properties

Formation Energy/atom

-2.05900

eV/atom

Energy/atom

-35.84817

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.8482

eV/atom

Volume/atom

25.99

Å³

c/a Ratio

2.8003

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.0744

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002180

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8092

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7277

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.783%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6157

smaller = more stable mixing

VEC

3.316

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7366

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfidi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292206

Reference Citation

The crystal structure and related material properties of Pr(ThSe2)6 were obtained from the Materials Project database (MP-ID: mp-3292206, 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_Pr(ThSe2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17392300
_cell_length_b   11.68823282
_cell_length_c   11.68822573
_cell_angle_alpha   120.00005573
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr(ThSe2)6
_chemical_formula_sum   'Pr1 Th6 Se12'
_cell_volume   493.82408157
_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  0.75000000  0.99999900  0.99999900  1.0
  Th  Th1  1  0.75000000  0.72211379  0.56524286  1.0
  Th  Th2  1  0.75000000  0.43475714  0.15687193  1.0
  Th  Th3  1  0.75000000  0.84312707  0.27788621  1.0
  Th  Th4  1  0.25000000  0.28637619  0.44338916  1.0
  Th  Th5  1  0.25000000  0.55661084  0.84298403  1.0
  Th  Th6  1  0.25000000  0.15701697  0.71362481  1.0
  Se  Se7  1  0.75000000  0.00783939  0.75097939  1.0
  Se  Se8  1  0.75000000  0.24902061  0.25686000  1.0
  Se  Se9  1  0.75000000  0.74314000  0.99216061  1.0
  Se  Se10  1  0.25000000  0.99298968  0.21477794  1.0
  Se  Se11  1  0.25000000  0.78522206  0.77821374  1.0
  Se  Se12  1  0.25000000  0.22178626  0.00700832  1.0
  Se  Se13  1  0.75000000  0.37452690  0.86275922  1.0
  Se  Se14  1  0.75000000  0.13724178  0.51176967  1.0
  Se  Se15  1  0.75000000  0.48823033  0.62547210  1.0
  Se  Se16  1  0.25000000  0.61336001  0.13803513  1.0
  Se  Se17  1  0.25000000  0.86196387  0.47532589  1.0
  Se  Se18  1  0.25000000  0.52467511  0.38663999  1.0

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