Tm4FeTcRu6

高熵材料 HEA

MP-ID: mp-3295139 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tm4FeTcRu6

MP-ID

mp-3295139

Elements

Sites

Density

11.5875

g/cm³

Volume

205.78

Å³

Cell a

5.0893

Cell b

5.2563

Cell c

8.8911

α Angle

90.00

β Angle

90.00

γ Angle

120.09

Space Group

Point Group

Crystal System

Monoclinic

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
9.95	8.8911	2.2	(0,0,1)
19.52	4.5478	1.5	(0,1,0)
19.97	4.4456	2.4	(0,0,2)
20.17	4.4033	2.3	(1,0,0)
21.95	4.0489	4.4	(0,1,1)
22.53	3.9459	3.1	(1,0,1)
28.07	3.1790	2.2	(0,1,2)
28.28	3.1552	6.5	(1,-1,2)
28.53	3.1284	3.3	(1,0,2)
34.12	2.6278	49.7	(1,-2,0)
34.75	2.5819	37.5	(1,1,0)
35.28	2.5442	46.6	(2,-1,0)
36.18	2.4830	83.3	(0,1,3)
36.35	2.4716	97.1	(1,-1,3)
36.55	2.4587	79.6	(1,0,3)
39.64	2.2739	11.7	(0,2,0)
39.85	2.2621	86.4	(1,-2,2)
40.27	2.2395	10.7	(2,-2,0)
40.40	2.2327	100.0	(1,1,2)
40.59	2.2228	31.4	(0,0,4)
40.87	2.2081	79.0	(2,-1,2)
40.97	2.2030	62.4	(0,2,1)
40.99	2.2016	9.9	(2,0,0)
41.59	2.1717	59.5	(2,-2,1)

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Energy Properties

Formation Energy/atom

-0.38283

eV/atom

Energy/atom

-28.16695

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.1670

eV/atom

Volume/atom

17.15

Å³

c/a Ratio

1.7470

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0474

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.009950

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

8.0136

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.505%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4254

smaller = more stable mixing

VEC

9.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.646

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmmd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295139

Reference Citation

The crystal structure and related material properties of Tm4FeTcRu6 were obtained from the Materials Project database (MP-ID: mp-3295139, 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_Tm4FeTcRu6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08931463
_cell_length_b   5.25630407
_cell_length_c   8.89113288
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.09441183
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm4FeTcRu6
_chemical_formula_sum   'Tm4 Fe1 Tc1 Ru6'
_cell_volume   205.78492560
_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  0.33174152  0.66860252  0.43290865  1.0
  Tm  Tm1  1  0.65993406  0.32792136  0.56448500  1.0
  Tm  Tm2  1  0.65993406  0.32792136  0.93551500  1.0
  Tm  Tm3  1  0.33174152  0.66860252  0.06709135  1.0
  Fe  Fe4  1  0.83890240  0.16304609  0.25000000  1.0
  Tc  Tc5  1  0.66976049  0.83431032  0.75000000  1.0
  Ru  Ru6  1  0.98725324  0.99587930  0.49911049  1.0
  Ru  Ru7  1  0.98725324  0.99587930  0.00088951  1.0
  Ru  Ru8  1  0.82679882  0.65872872  0.25000000  1.0
  Ru  Ru9  1  0.35032328  0.17726821  0.25000000  1.0
  Ru  Ru10  1  0.17589273  0.83112734  0.75000000  1.0
  Ru  Ru11  1  0.18046263  0.35070994  0.75000000  1.0

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