Tm4MoRu7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3246479 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Tm4MoRu7

MP-ID

mp-3246479

Elements

Sites

Density

11.7212

g/cm³

Volume

209.55

Å³

Cell a

5.3896

Cell b

5.1091

Cell c

8.9575

α Angle

90.00

β Angle

90.00

γ Angle

121.83

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
20.46	4.3407	1.0	(0,1,0)
21.80	4.0771	1.5	(1,0,1)
21.80	4.0771	1.5	(1,-1,1)
27.86	3.2018	2.9	(1,0,2)
27.87	3.2018	2.9	(1,-1,2)
28.64	3.1170	5.0	(0,1,2)
33.25	2.6948	46.0	(2,-1,0)
35.20	2.5495	42.2	(1,1,0)
35.20	2.5495	42.2	(1,-2,0)
35.91	2.5011	92.0	(1,0,3)
35.91	2.5011	91.9	(1,-1,3)
36.53	2.4600	85.3	(0,1,3)
39.01	2.3090	100.0	(2,-1,2)
39.35	2.2895	13.1	(2,0,0)
39.36	2.2894	13.1	(2,-2,0)
40.27	2.2394	34.6	(0,0,4)
40.67	2.2182	68.4	(2,0,1)
40.68	2.2181	68.4	(2,-2,1)
40.72	2.2157	84.6	(1,1,2)
40.72	2.2157	84.6	(1,-2,2)
41.61	2.1703	9.5	(0,2,0)
42.88	2.1093	58.5	(0,2,1)
44.44	2.0386	6.1	(2,0,2)
44.44	2.0385	6.1	(2,-2,2)

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Energy Properties

Formation Energy/atom

-0.39796

eV/atom

Energy/atom

-29.10862

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.1086

eV/atom

Volume/atom

17.46

Å³

c/a Ratio

1.6620

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Ru · 0.583

Element Family

4d-TM

Solute Fraction

0.417

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8877

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3803

J/mol·K

Ω Parameter

4.1249

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.885%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4456

smaller = more stable mixing

VEC

9.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.237

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8080

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.525

Family

Ru-rich Multi-Component

Matrix Element

Ru · 0.583

Related Tasks

Related computation task IDs (1)

aaahcsmp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246479

Reference Citation

The crystal structure and related material properties of Tm4MoRu7 were obtained from the Materials Project database (MP-ID: mp-3246479, 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_Tm4MoRu7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38955637
_cell_length_b   5.10907439
_cell_length_c   8.95749700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   121.83200602
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm4MoRu7
_chemical_formula_sum   'Tm4 Mo1 Ru7'
_cell_volume   209.55377973
_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  0.67398533  0.34795835  0.56388977  1.0
  Tm  Tm1  1  0.33467828  0.66937202  0.43135392  1.0
  Tm  Tm2  1  0.33467828  0.66937202  0.06864608  1.0
  Tm  Tm3  1  0.67398533  0.34795835  0.93611023  1.0
  Mo  Mo4  1  0.15785245  0.31568818  0.75000000  1.0
  Ru  Ru5  1  0.00981832  0.01963111  0.49730159  1.0
  Ru  Ru6  1  0.00981832  0.01963111  0.00269841  1.0
  Ru  Ru7  1  0.17242477  0.82006960  0.75000000  1.0
  Ru  Ru8  1  0.64765562  0.82007287  0.75000000  1.0
  Ru  Ru9  1  0.82149170  0.64301728  0.25000000  1.0
  Ru  Ru10  1  0.83120253  0.16360831  0.25000000  1.0
  Ru  Ru11  1  0.33241109  0.16361981  0.25000000  1.0

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