Tb5ReMoC7

High-Entropy Materials HEA

MP-ID: mp-3294463 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Tb5ReMoC7

MP-ID

mp-3294463

Elements

Sites

Density

9.4876

g/cm³

Volume

203.17

Å³

Cell a

8.3970

Cell b

8.3970

Cell c

3.4394

α Angle

90.00

β Angle

90.00

γ Angle

123.09

Space Group

Amm2

Point Group

mm2

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
11.99	7.3826	10.1	(1,-1,0,0)
12.58	7.0349	16.8	(1,0,-1,0)
21.19	4.1922	3.2	(2,-1,-1,0)
22.22	4.0007	1.1	(1,1,-2,0)
24.11	3.6913	9.2	(2,-2,0,0)
25.90	3.4394	2.6	(0,0,0,1)
28.90	3.0899	33.5	(1,0,-1,1)
32.31	2.7704	29.4	(3,-2,-1,0)
33.02	2.7130	75.3	(3,-1,-2,0)
33.71	2.6590	7.1	(2,-1,-1,1)
34.16	2.6247	36.7	(2,1,-3,0)
34.39	2.6081	87.8	(1,1,-2,1)
35.68	2.5164	100.0	(2,-2,0,1)
36.51	2.4609	2.7	(3,-3,0,0)
36.54	2.4592	2.3	(2,0,-2,1)
38.39	2.3450	12.8	(3,0,-3,0)
41.87	2.1575	11.0	(3,-2,-1,1)
42.44	2.1301	4.7	(3,-1,-2,1)
43.37	2.0865	2.4	(2,1,-3,1)
44.42	2.0396	4.1	(4,-3,-1,0)
45.34	2.0004	12.3	(2,2,-4,0)
46.89	1.9375	12.8	(3,0,-3,1)
49.38	1.8457	10.9	(4,-4,0,0)
51.02	1.7899	3.7	(4,-2,-2,1)

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Energy Properties

Formation Energy/atom

-0.49757

eV/atom

Energy/atom

-22.22938

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.2294

eV/atom

Volume/atom

14.51

Å³

c/a Ratio

0.4096

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

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 · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0913

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0731

J/mol·K

Ω Parameter

1.4559

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.515%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6643

smaller = more stable mixing

VEC

6.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.367

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7872

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflmd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294463

Reference Citation

The crystal structure and related material properties of Tb5ReMoC7 were obtained from the Materials Project database (MP-ID: mp-3294463, 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_Tb5ReMoC7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.39697446
_cell_length_b   8.39697437
_cell_length_c   3.43944270
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   123.09251251
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb5ReMoC7
_chemical_formula_sum   'Tb5 Re1 Mo1 C7'
_cell_volume   203.17438318
_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
  Tb  Tb0  1  0.49874132  0.50125868  0.00000000  1.0
  Tb  Tb1  1  0.07421664  0.33308339  0.50000000  1.0
  Tb  Tb2  1  0.92812757  0.66805739  0.50000000  1.0
  Tb  Tb3  1  0.66691661  0.92578336  0.50000000  1.0
  Tb  Tb4  1  0.33194261  0.07187243  0.50000000  1.0
  Re  Re5  1  0.28665617  0.71334383  0.00000000  1.0
  Mo  Mo6  1  0.71345856  0.28654144  0.00000000  1.0
  C  C7  1  0.62560839  0.37439161  0.50000000  1.0
  C  C8  1  0.37206974  0.62793026  0.50000000  1.0
  C  C9  1  0.99994543  0.00005457  0.00000000  1.0
  C  C10  1  0.16900038  0.16791566  0.00000000  1.0
  C  C11  1  0.83208434  0.83099962  0.00000000  1.0
  C  C12  1  0.00177820  0.50054497  0.00000000  1.0
  C  C13  1  0.49945503  0.99822180  0.00000000  1.0

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