TbTmReC2

High-Entropy Materials HEA

MP-ID: mp-3292523 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

TbTmReC2

MP-ID

mp-3292523

Elements

Sites

Density

11.0110

g/cm³

Volume

324.59

Å³

Cell a

5.0809

Cell b

6.5531

Cell c

9.7487

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
16.30	5.4386	1.2	(0,1,1)
18.20	4.8743	1.8	(0,0,2)
19.70	4.5057	5.7	(1,0,1)
22.74	3.9110	5.6	(0,1,2)
27.22	3.2765	7.8	(0,2,0)
28.81	3.0992	11.7	(1,1,2)
30.71	2.9113	21.0	(0,1,3)
32.52	2.7536	39.9	(1,2,0)
32.71	2.7376	81.1	(1,0,3)
32.94	2.7193	25.1	(0,2,2)
33.83	2.6500	100.0	(1,2,1)
35.33	2.5405	73.2	(2,0,0)
35.54	2.5260	55.5	(1,1,3)
37.51	2.3975	1.2	(1,2,2)
39.04	2.3073	18.8	(0,2,3)
39.45	2.2843	11.0	(0,1,4)
42.41	2.1315	5.4	(0,3,1)
42.43	2.1305	2.4	(2,1,2)
43.06	2.1008	4.0	(1,2,3)
43.43	2.0834	1.1	(1,1,4)
45.16	2.0077	4.1	(2,2,0)
45.50	1.9934	8.3	(0,3,2)
46.18	1.9656	1.7	(1,3,1)
46.44	1.9555	14.8	(0,2,4)

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Energy Properties

Formation Energy/atom

-0.58524

eV/atom

Energy/atom

-28.31576

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.3158

eV/atom

Volume/atom

16.23

Å³

c/a Ratio

1.9187

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0042

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

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

1.6247

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.358%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6169

smaller = more stable mixing

VEC

7.400

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)

aaahfipn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292523

Reference Citation

The crystal structure and related material properties of TbTmReC2 were obtained from the Materials Project database (MP-ID: mp-3292523, 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_TbTmReC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08093218
_cell_length_b   6.55308514
_cell_length_c   9.74868290
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbTmReC2
_chemical_formula_sum   'Tb4 Tm4 Re4 C8'
_cell_volume   324.59001257
_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
  Tb  Tb0  1  0.75000000  0.46718787  0.78688610  1.0
  Tb  Tb1  1  0.25000000  0.03281213  0.28688610  1.0
  Tb  Tb2  1  0.75000000  0.96718787  0.71311390  1.0
  Tb  Tb3  1  0.25000000  0.53281213  0.21311390  1.0
  Tm  Tm4  1  0.75000000  0.82439969  0.05693459  1.0
  Tm  Tm5  1  0.25000000  0.67560031  0.55693459  1.0
  Tm  Tm6  1  0.75000000  0.32439969  0.44306541  1.0
  Tm  Tm7  1  0.25000000  0.17560031  0.94306541  1.0
  Re  Re8  1  0.75000000  0.27879517  0.13352901  1.0
  Re  Re9  1  0.25000000  0.22120483  0.63352901  1.0
  Re  Re10  1  0.75000000  0.77879517  0.36647099  1.0
  Re  Re11  1  0.25000000  0.72120483  0.86647099  1.0
  C  C12  1  0.75000000  0.17209126  0.95060959  1.0
  C  C13  1  0.25000000  0.82790874  0.04939041  1.0
  C  C14  1  0.75000000  0.67209126  0.54939041  1.0
  C  C15  1  0.25000000  0.32790874  0.45060959  1.0
  C  C16  1  0.75000000  0.04733931  0.26013537  1.0
  C  C17  1  0.25000000  0.45266069  0.76013537  1.0
  C  C18  1  0.75000000  0.54733931  0.23986463  1.0
  C  C19  1  0.25000000  0.95266069  0.73986463  1.0

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