Th7Re2Ni

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292255 · Space group: Cc (#9)

Materials Project API

Basic Information

Formula

Th7Re2Ni

MP-ID

mp-3292255

Elements

Sites

Density

12.5451

g/cm³

Volume

544.12

Å³

Cell a

9.8721

Cell b

10.0090

Cell c

6.3303

α Angle

90.24

β Angle

89.52

γ Angle

119.55

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
10.16	8.7072	2.9	(0,1,0)
10.30	8.5879	14.5	(1,-1,0)
17.34	5.1132	11.3	(1,0,1)
17.46	5.0779	9.1	(1,-1,-1)
17.73	5.0038	10.2	(1,-2,0)
22.60	3.9336	3.0	(1,1,1)
22.70	3.9174	4.2	(1,-2,-1)
24.97	3.5656	5.4	(2,0,1)
25.15	3.5416	2.3	(2,-2,-1)
27.15	3.2845	15.4	(1,-3,0)
27.31	3.2650	21.5	(2,-3,0)
27.59	3.2334	16.7	(3,-2,0)
28.20	3.1650	8.6	(0,0,2)
30.02	2.9768	73.6	(1,0,2)
30.04	2.9746	50.6	(0,1,2)
30.16	2.9628	53.1	(1,-1,-2)
30.63	2.9187	51.7	(1,2,1)
30.70	2.9121	63.0	(1,-3,-1)
30.74	2.9083	54.1	(2,1,1)
30.81	2.9024	13.9	(0,3,0)
30.89	2.8952	74.0	(2,-3,-1)
30.95	2.8891	43.8	(3,-1,1)
31.16	2.8699	62.8	(3,-2,-1)
31.25	2.8626	47.2	(3,-3,0)

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Energy Properties

Formation Energy/atom

-0.13608

eV/atom

Energy/atom

-63.24906

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-63.2491

eV/atom

Volume/atom

27.21

Å³

c/a Ratio

0.6412

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0048

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

Th · 0.700

Element Family

Actinide

Solute Fraction

0.300

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8018

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6663

J/mol·K

Ω Parameter

65.1383

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.238%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2765

smaller = more stable mixing

VEC

3.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.240

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7298

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.659

Family

Th-rich Multi-Component

Matrix Element

Th · 0.700

Related Tasks

Related computation task IDs (1)

aaahfiff

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292255

Reference Citation

The crystal structure and related material properties of Th7Re2Ni were obtained from the Materials Project database (MP-ID: mp-3292255, 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_Th7Re2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.87204533
_cell_length_b   10.00896620
_cell_length_c   6.33030196
_cell_angle_alpha   90.23594343
_cell_angle_beta   89.52155827
_cell_angle_gamma   119.54849754
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th7Re2Ni
_chemical_formula_sum   'Th14 Re4 Ni2'
_cell_volume   544.11943412
_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
  Th  Th0  1  0.33186024  0.66755976  0.03267763  1.0
  Th  Th1  1  0.66430148  0.33244024  0.53267763  1.0
  Th  Th2  1  0.12721743  0.87320092  0.24717823  1.0
  Th  Th3  1  0.25401551  0.12679908  0.74717823  1.0
  Th  Th4  1  0.87276447  0.74514929  0.75526678  1.0
  Th  Th5  1  0.12761518  0.25485071  0.25526678  1.0
  Th  Th6  1  0.75386017  0.87568423  0.25581456  1.0
  Th  Th7  1  0.87817494  0.12431577  0.75581456  1.0
  Th  Th8  1  0.53517581  0.45747478  0.04595474  1.0
  Th  Th9  1  0.07770003  0.54252522  0.54595474  1.0
  Th  Th10  1  0.46194714  0.92207180  0.54849179  1.0
  Th  Th11  1  0.53987534  0.07792820  0.04849179  1.0
  Th  Th12  1  0.91932631  0.45448805  0.04828675  1.0
  Th  Th13  1  0.46483826  0.54551195  0.54828675  1.0
  Re  Re14  1  0.80653110  0.18086544  0.30146694  1.0
  Re  Re15  1  0.62566465  0.81913456  0.80146694  1.0
  Re  Re16  1  0.18738683  0.37424724  0.79852720  1.0
  Re  Re17  1  0.81314058  0.62575276  0.29852720  1.0
  Ni  Ni18  1  0.37091678  0.18323002  0.29633639  1.0
  Ni  Ni19  1  0.18768676  0.81676998  0.79633639  1.0

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