TmBeRe2C

High-Entropy Materials HEA

MP-ID: mp-3250124 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

TmBeRe2C

MP-ID

mp-3250124

Elements

Sites

Density

13.1135

g/cm³

Volume

142.42

Å³

Cell a

5.6203

Cell b

5.6203

Cell c

7.2429

α Angle

90.00

β Angle

90.00

γ Angle

141.50

Space Group

Cmcm

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
16.71	5.3061	10.4	(1,-1,0)
20.75	4.2804	3.5	(1,-1,1)
24.58	3.6214	7.2	(0,0,2)
28.33	3.1504	55.8	(1,0,1)
29.87	2.9912	85.3	(1,-1,2)
35.07	2.5588	73.2	(2,-1,0)
35.07	2.5588	73.2	(1,-2,0)
35.68	2.5162	100.0	(1,0,2)
36.05	2.4912	43.2	(2,-2,1)
37.27	2.4127	3.2	(2,-1,1)
37.27	2.4127	3.2	(1,-2,1)
41.07	2.1975	47.3	(1,-1,3)
42.23	2.1402	9.5	(2,-2,2)
43.30	2.0898	8.8	(2,-1,2)
45.66	1.9871	47.1	(1,0,3)
49.17	1.8530	37.7	(1,1,0)
49.49	1.8418	6.1	(3,-2,0)
49.49	1.8418	6.1	(2,-3,0)
50.40	1.8107	3.7	(0,0,4)
51.16	1.7856	9.1	(2,-2,3)
51.68	1.7687	14.9	(3,-3,0)
52.08	1.7560	7.4	(2,-1,3)
52.08	1.7560	7.4	(1,-2,3)
53.32	1.7182	1.9	(3,-3,1)

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Energy Properties

Formation Energy/atom

-0.44652

eV/atom

Energy/atom

-31.29202

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.2920

eV/atom

Volume/atom

14.24

Å³

c/a Ratio

1.2887

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Re · 0.400

Element Family

5d-TM

Solute Fraction

0.600

Interstitial Fraction

0.200

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

0.7194

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.340%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4318

smaller = more stable mixing

VEC

6.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-43.477

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxwu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250124

Reference Citation

The crystal structure and related material properties of TmBeRe2C were obtained from the Materials Project database (MP-ID: mp-3250124, 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_TmBeRe2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62031273
_cell_length_b   5.62031162
_cell_length_c   7.24287354
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   141.49988710
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmBeRe2C
_chemical_formula_sum   'Tm2 Be2 Re4 C2'
_cell_volume   142.42375194
_cell_formula_units_Z   2
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  0.53534105  0.46465895  0.25000000  1.0
  Tm  Tm1  1  0.46465895  0.53534105  0.75000000  1.0
  Be  Be2  1  0.25564331  0.74435669  0.25000000  1.0
  Be  Be3  1  0.74435669  0.25564331  0.75000000  1.0
  Re  Re4  1  0.82099498  0.17900502  0.06299509  1.0
  Re  Re5  1  0.17900502  0.82099498  0.93700491  1.0
  Re  Re6  1  0.17900502  0.82099498  0.56299509  1.0
  Re  Re7  1  0.82099498  0.17900502  0.43700491  1.0
  C  C8  1  0.00000000  0.00000000  0.00000000  1.0
  C  C9  1  0.00000000  0.00000000  0.50000000  1.0

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