ErThReC2

High-Entropy Materials HEA

MP-ID: mp-3294722 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

ErThReC2

MP-ID

mp-3294722

Elements

Sites

Density

11.8339

g/cm³

Volume

342.12

Å³

Cell a

5.2448

Cell b

6.6592

Cell c

9.7955

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
18.11	4.8977	8.2	(0,0,2)
22.54	3.9455	4.4	(0,1,2)
26.78	3.3296	1.3	(0,2,0)
28.31	3.1530	16.0	(1,1,2)
30.49	2.9317	21.3	(0,1,3)
31.83	2.8110	28.1	(1,2,0)
32.30	2.7719	63.9	(1,0,3)
32.52	2.7536	25.5	(0,2,2)
33.16	2.7019	100.0	(1,2,1)
34.19	2.6224	64.6	(2,0,0)
35.07	2.5591	45.2	(1,1,3)
38.62	2.3313	12.2	(0,2,3)
38.96	2.3119	2.5	(2,0,2)
39.20	2.2984	7.2	(0,1,4)
41.34	2.1840	1.9	(2,1,2)
41.72	2.1648	5.6	(0,3,1)
42.96	2.1051	3.6	(1,1,4)
44.83	2.0218	7.8	(0,3,2)
45.32	2.0011	1.4	(1,3,1)
46.01	1.9728	12.5	(0,2,4)
46.46	1.9546	13.5	(2,1,3)
47.90	1.8990	17.3	(2,2,2)
48.43	1.8795	5.6	(0,1,5)
49.68	1.8352	1.2	(1,0,5)

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Energy Properties

Formation Energy/atom

-0.52022

eV/atom

Energy/atom

-36.46137

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.4614

eV/atom

Volume/atom

17.11

Å³

c/a Ratio

1.8677

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0081

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

1.6772

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.939%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5728

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.840

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflwc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294722

Reference Citation

The crystal structure and related material properties of ErThReC2 were obtained from the Materials Project database (MP-ID: mp-3294722, 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_ErThReC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24476270
_cell_length_b   6.65918881
_cell_length_c   9.79548148
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErThReC2
_chemical_formula_sum   'Er4 Th4 Re4 C8'
_cell_volume   342.11566513
_cell_formula_units_Z   4
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
  Er  Er0  1  0.75000000  0.82709426  0.05226266  1.0
  Er  Er1  1  0.25000000  0.67290574  0.55226266  1.0
  Er  Er2  1  0.75000000  0.32709426  0.44773734  1.0
  Er  Er3  1  0.25000000  0.17290574  0.94773734  1.0
  Th  Th4  1  0.75000000  0.46917863  0.78664721  1.0
  Th  Th5  1  0.25000000  0.03082137  0.28664721  1.0
  Th  Th6  1  0.75000000  0.96917863  0.71335279  1.0
  Th  Th7  1  0.25000000  0.53082137  0.21335279  1.0
  Re  Re8  1  0.75000000  0.27041664  0.13694322  1.0
  Re  Re9  1  0.25000000  0.22958336  0.63694322  1.0
  Re  Re10  1  0.75000000  0.77041664  0.36305678  1.0
  Re  Re11  1  0.25000000  0.72958336  0.86305678  1.0
  C  C12  1  0.75000000  0.16743852  0.94882698  1.0
  C  C13  1  0.25000000  0.83256148  0.05117302  1.0
  C  C14  1  0.75000000  0.66743852  0.55117302  1.0
  C  C15  1  0.25000000  0.33256148  0.44882698  1.0
  C  C16  1  0.75000000  0.03982276  0.26222150  1.0
  C  C17  1  0.25000000  0.46017724  0.76222150  1.0
  C  C18  1  0.75000000  0.53982276  0.23777850  1.0
  C  C19  1  0.25000000  0.96017724  0.73777850  1.0

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