ThBeRe2C

High-Entropy Materials HEA

MP-ID: mp-3252834 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

ThBeRe2C

MP-ID

mp-3252834

Elements

Sites

Density

13.5157

g/cm³

Volume

153.69

Å³

Cell a

5.6307

Cell b

5.6307

Cell c

7.3627

α Angle

90.00

β Angle

90.00

γ Angle

138.82

Space Group

Cmcm

Point Group

mmm

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
16.82	5.2710	3.1	(1,-1,0)
24.00	3.7073	2.2	(1,0,0)
24.00	3.7073	2.2	(0,1,0)
24.18	3.6813	1.2	(0,0,2)
26.93	3.3112	57.9	(1,0,1)
29.60	3.0181	100.0	(1,-1,2)
34.02	2.6355	4.7	(2,-2,0)
34.11	2.6285	69.2	(2,-1,0)
34.11	2.6284	69.2	(1,-2,0)
34.33	2.6122	57.9	(1,0,2)
34.33	2.6122	57.9	(0,1,2)
36.20	2.4813	45.5	(2,-2,1)
36.29	2.4754	8.6	(2,-1,1)
40.55	2.2249	39.6	(1,-1,3)
42.17	2.1430	7.1	(2,-2,2)
42.25	2.1392	1.1	(2,-1,2)
42.25	2.1392	1.1	(1,-2,2)
44.26	2.0464	37.5	(1,0,3)
45.83	1.9801	43.6	(1,1,0)
48.94	1.8611	5.4	(3,-2,0)
48.94	1.8611	5.4	(2,-3,0)
49.52	1.8407	5.3	(0,0,4)
50.59	1.8043	3.1	(3,-2,1)
50.59	1.8043	3.1	(2,-3,1)

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Energy Properties

Formation Energy/atom

-0.39953

eV/atom

Energy/atom

-38.91587

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.9159

eV/atom

Volume/atom

15.37

Å³

c/a Ratio

1.3076

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Re · 0.400

Element Family

5d-TM

Solute Fraction

0.600

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

0.7345

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.304%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4185

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-43.477

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbxa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252834

Reference Citation

The crystal structure and related material properties of ThBeRe2C were obtained from the Materials Project database (MP-ID: mp-3252834, 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_ThBeRe2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63065910
_cell_length_b   5.63065826
_cell_length_c   7.36266333
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   138.82121568
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThBeRe2C
_chemical_formula_sum   'Th2 Be2 Re4 C2'
_cell_volume   153.69165869
_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  0.53557025  0.46442975  0.25000000  1.0
  Th  Th1  1  0.46442975  0.53557025  0.75000000  1.0
  Be  Be2  1  0.25842507  0.74157493  0.25000000  1.0
  Be  Be3  1  0.74157493  0.25842507  0.75000000  1.0
  Re  Re4  1  0.81521428  0.18478572  0.06264075  1.0
  Re  Re5  1  0.18478572  0.81521428  0.93735925  1.0
  Re  Re6  1  0.18478572  0.81521428  0.56264075  1.0
  Re  Re7  1  0.81521428  0.18478572  0.43735925  1.0
  C  C8  1  0.00000000  0.00000000  0.00000000  1.0
  C  C9  1  0.00000000  0.00000000  0.50000000  1.0

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