Ho3Th5(ReC2)4

High-Entropy Materials HEA

MP-ID: mp-3296399 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ho3Th5(ReC2)4

MP-ID

mp-3296399

Elements

Sites

Density

11.8600

g/cm³

Volume

349.45

Å³

Cell a

5.2938

Cell b

6.6630

Cell c

9.9074

α Angle

90.17

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
17.91	4.9537	10.4	(0,0,2)
22.33	3.9810	3.8	(0,1,-2)
22.40	3.9697	2.3	(0,1,2)
26.76	3.3315	3.0	(0,2,0)
28.04	3.1817	13.2	(1,1,-2)
28.10	3.1760	7.0	(1,1,2)
30.17	2.9624	12.2	(0,1,-3)
30.24	2.9554	16.2	(0,1,3)
31.74	2.8196	39.5	(1,2,0)
31.94	2.8019	100.0	(1,0,3)
32.34	2.7683	22.5	(0,2,-2)
32.43	2.7607	20.2	(0,2,2)
33.01	2.7137	72.8	(1,2,-1)
33.05	2.7101	76.7	(1,2,1)
33.87	2.6469	98.0	(2,0,0)
34.70	2.5852	33.8	(1,1,-3)
34.76	2.5805	36.8	(1,1,3)
38.32	2.3489	8.5	(0,2,-3)
38.44	2.3419	8.9	(0,2,3)
38.57	2.3345	3.2	(2,0,2)
38.75	2.3239	7.3	(0,1,-4)
38.83	2.3194	5.7	(0,1,4)
40.94	2.2042	1.7	(2,1,-2)
40.98	2.2022	1.0	(2,1,2)

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Energy Properties

Formation Energy/atom

-0.49225

eV/atom

Energy/atom

-38.25429

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.2543

eV/atom

Volume/atom

17.47

Å³

c/a Ratio

1.8715

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0034

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

C · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3195

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9707

J/mol·K

Ω Parameter

1.6643

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.077%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5712

smaller = more stable mixing

VEC

5.150

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.840

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9519

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoip

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296399

Reference Citation

The crystal structure and related material properties of Ho3Th5(ReC2)4 were obtained from the Materials Project database (MP-ID: mp-3296399, 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_Ho3Th5(ReC2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29377684
_cell_length_b   6.66297979
_cell_length_c   9.90737867
_cell_angle_alpha   90.17025185
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho3Th5(ReC2)4
_chemical_formula_sum   'Ho3 Th5 Re4 C8'
_cell_volume   349.45476807
_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
  Ho  Ho0  1  0.75000000  0.67474193  0.55192124  1.0
  Ho  Ho1  1  0.25000000  0.32384185  0.44851154  1.0
  Ho  Ho2  1  0.75000000  0.17840112  0.94583939  1.0
  Th  Th3  1  0.25000000  0.46928741  0.78156793  1.0
  Th  Th4  1  0.75000000  0.03083167  0.28503427  1.0
  Th  Th5  1  0.25000000  0.97168203  0.71179923  1.0
  Th  Th6  1  0.75000000  0.52627414  0.22151283  1.0
  Th  Th7  1  0.25000000  0.81472591  0.04666025  1.0
  Re  Re8  1  0.25000000  0.27192578  0.13823700  1.0
  Re  Re9  1  0.75000000  0.23027298  0.63681754  1.0
  Re  Re10  1  0.25000000  0.77046651  0.36514548  1.0
  Re  Re11  1  0.75000000  0.73040114  0.85993489  1.0
  C  C12  1  0.25000000  0.17143800  0.94872554  1.0
  C  C13  1  0.75000000  0.83390147  0.05140801  1.0
  C  C14  1  0.25000000  0.66947775  0.55165309  1.0
  C  C15  1  0.75000000  0.33206350  0.44943799  1.0
  C  C16  1  0.25000000  0.04040581  0.26392553  1.0
  C  C17  1  0.75000000  0.46291851  0.75975943  1.0
  C  C18  1  0.25000000  0.53382112  0.24446767  1.0
  C  C19  1  0.75000000  0.96312036  0.73764216  1.0

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