Tm5RuWC7

High-Entropy Materials HEA

MP-ID: mp-3294456 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Tm5RuWC7

MP-ID

mp-3294456

Elements

Sites

Density

10.4629

g/cm³

Volume

192.62

Å³

Cell a

8.1627

Cell b

8.1627

Cell c

3.4032

α Angle

90.00

β Angle

90.00

γ Angle

121.85

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
12.41	7.1340	8.1	(1,-1,0,0)
12.77	6.9339	7.8	(0,1,-1,0)
12.77	6.9339	7.8	(1,0,-1,0)
21.79	4.0792	3.8	(2,-1,-1,0)
22.41	3.9669	2.3	(1,1,-2,0)
24.96	3.5670	10.2	(2,-2,0,0)
26.19	3.4032	3.4	(0,0,0,1)
29.23	3.0550	32.9	(1,0,-1,1)
33.37	2.6852	27.0	(3,-2,-1,0)
33.79	2.6524	39.8	(1,-3,2,0)
33.79	2.6524	39.8	(3,-1,-2,0)
34.32	2.6132	6.0	(2,-1,-1,1)
34.49	2.6003	17.8	(1,2,-3,0)
34.49	2.6003	17.8	(2,1,-3,0)
34.73	2.5829	95.3	(1,1,-2,1)
36.49	2.4623	100.0	(2,-2,0,1)
37.83	2.3780	2.7	(3,-3,0,0)
38.97	2.3113	11.3	(3,0,-3,0)
42.90	2.1080	11.1	(3,-2,-1,1)
43.25	2.0920	3.2	(1,-3,2,1)
43.25	2.0920	3.2	(3,-1,-2,1)
43.82	2.0662	1.4	(2,1,-3,1)
45.74	1.9834	14.9	(2,2,-4,0)
45.97	1.9742	3.4	(4,-3,-1,0)

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Energy Properties

Formation Energy/atom

-0.53819

eV/atom

Energy/atom

-23.54020

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.5402

eV/atom

Volume/atom

13.76

Å³

c/a Ratio

0.4169

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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 · 0.500

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

2.2077

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.523%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6017

smaller = more stable mixing

VEC

7.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.374

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7872

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfllw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294456

Reference Citation

The crystal structure and related material properties of Tm5RuWC7 were obtained from the Materials Project database (MP-ID: mp-3294456, 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_Tm5RuWC7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.16272680
_cell_length_b   8.16272794
_cell_length_c   3.40317092
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   121.84767137
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm5RuWC7
_chemical_formula_sum   'Tm5 Ru1 W1 C7'
_cell_volume   192.61681187
_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  0.33472048  0.07430598  0.50000000  1.0
  Tm  Tm1  1  0.66020867  0.92006200  0.50000000  1.0
  Tm  Tm2  1  0.07993564  0.33979150  0.50000000  1.0
  Tm  Tm3  1  0.92569114  0.66527884  0.50000000  1.0
  Tm  Tm4  1  0.49750109  0.50249466  0.00000000  1.0
  Ru  Ru5  1  0.28831853  0.71168116  0.00000000  1.0
  W  W6  1  0.71380163  0.28620448  0.00000000  1.0
  C  C7  1  0.17095865  0.16922904  0.00000000  1.0
  C  C8  1  0.83078169  0.82905059  0.00000000  1.0
  C  C9  1  0.00117969  0.99881150  0.00000000  1.0
  C  C10  1  0.37237629  0.62762219  0.50000000  1.0
  C  C11  1  0.62163915  0.37835786  0.50000000  1.0
  C  C12  1  0.50347688  0.00058571  0.00000000  1.0
  C  C13  1  0.99941247  0.49652248  0.00000000  1.0

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