Tm5Re2BC6

High-Entropy Materials HEA

MP-ID: mp-3292937 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Tm5Re2BC6

MP-ID

mp-3292937

Elements

Sites

Density

11.3012

g/cm³

Volume

191.01

Å³

Cell a

8.1836

Cell b

8.1836

Cell c

3.3617

α Angle

90.00

β Angle

90.00

γ Angle

121.96

Space Group

Cmmm

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
12.37	7.1561	13.1	(1,-1,0,0)
12.75	6.9432	12.1	(1,0,-1,0)
24.89	3.5780	5.7	(2,-2,0,0)
25.66	3.4716	3.8	(2,0,-2,0)
29.35	3.0427	3.0	(1,-1,0,1)
29.52	3.0257	32.1	(1,0,-1,1)
33.27	2.6928	34.4	(3,-2,-1,0)
33.72	2.6579	81.0	(3,-1,-2,0)
34.46	2.6026	35.6	(2,1,-3,0)
34.54	2.5968	6.6	(2,-1,-1,1)
34.97	2.5655	96.0	(1,1,-2,1)
36.68	2.4500	100.0	(2,-2,0,1)
37.23	2.4150	3.6	(2,0,-2,1)
38.91	2.3144	11.5	(3,0,-3,0)
43.04	2.1017	12.9	(3,-2,-1,1)
43.40	2.0849	2.7	(3,-1,-2,1)
44.00	2.0579	1.1	(2,1,-3,1)
45.71	1.9851	15.4	(2,2,-4,0)
45.83	1.9800	4.7	(4,-3,-1,0)
47.54	1.9128	1.2	(3,1,-4,0)
47.71	1.9063	7.9	(3,0,-3,1)
51.05	1.7890	10.4	(4,-4,0,0)
53.62	1.7093	1.7	(2,2,-4,1)
54.54	1.6824	36.4	(4,-1,-3,1)

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Energy Properties

Formation Energy/atom

-0.63661

eV/atom

Energy/atom

-25.45491

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.4549

eV/atom

Volume/atom

13.64

Å³

c/a Ratio

0.4108

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

C · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1973

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9547

J/mol·K

Ω Parameter

1.4708

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.587%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5746

smaller = more stable mixing

VEC

7.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.964

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8637

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjfl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292937

Reference Citation

The crystal structure and related material properties of Tm5Re2BC6 were obtained from the Materials Project database (MP-ID: mp-3292937, 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_Tm5Re2BC6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.18355860
_cell_length_b   8.18355856
_cell_length_c   3.36164753
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   121.95795257
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm5Re2BC6
_chemical_formula_sum   'Tm5 Re2 B1 C6'
_cell_volume   191.00997238
_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
  Tm  Tm0  1  0.50000000  0.50000000  0.00000000  1.0
  Tm  Tm1  1  0.07912808  0.33090571  0.50000000  1.0
  Tm  Tm2  1  0.92087192  0.66909429  0.50000000  1.0
  Tm  Tm3  1  0.66909429  0.92087192  0.50000000  1.0
  Tm  Tm4  1  0.33090571  0.07912808  0.50000000  1.0
  Re  Re5  1  0.71533080  0.28466920  0.00000000  1.0
  Re  Re6  1  0.28466920  0.71533080  0.00000000  1.0
  B  B7  1  0.00000000  0.00000000  0.00000000  1.0
  C  C8  1  0.62574301  0.37425699  0.50000000  1.0
  C  C9  1  0.37425699  0.62574301  0.50000000  1.0
  C  C10  1  0.18378422  0.18378422  0.00000000  1.0
  C  C11  1  0.81621578  0.81621578  0.00000000  1.0
  C  C12  1  0.00000000  0.50000000  0.00000000  1.0
  C  C13  1  0.50000000  0.00000000  0.00000000  1.0

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