Tm4Co2ReRu5

高熵材料 HEA

MP-ID: mp-3293928 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tm4Co2ReRu5

MP-ID

mp-3293928

Elements

Sites

Density

12.2407

g/cm³

Volume

201.47

Å³

Cell a

5.0855

Cell b

5.2375

Cell c

8.8182

α Angle

90.00

β Angle

90.00

γ Angle

120.93

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

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
10.03	8.8182	7.4	(0,0,1)
19.76	4.4926	2.2	(0,1,0)
19.78	4.4883	2.7	(1,-1,0)
20.36	4.3623	6.4	(1,0,0)
22.21	4.0031	2.1	(0,1,1)
22.22	4.0000	4.6	(1,-1,1)
22.74	3.9100	15.3	(1,0,1)
28.36	3.1468	3.8	(0,1,2)
28.38	3.1454	11.9	(1,-1,2)
34.24	2.6187	55.0	(1,-2,0)
35.28	2.5437	20.4	(1,1,0)
35.32	2.5414	33.5	(2,-1,0)
36.53	2.4597	72.5	(0,1,3)
36.54	2.4590	100.0	(1,-1,3)
36.77	2.4441	1.1	(1,1,1)
36.87	2.4377	45.2	(1,0,3)
40.05	2.2516	50.6	(1,-2,2)
40.14	2.2463	9.0	(0,2,0)
40.18	2.2442	9.5	(2,-2,0)
40.94	2.2046	28.4	(0,0,4)
40.96	2.2033	99.8	(1,1,2)
40.99	2.2018	71.2	(2,-1,2)
41.40	2.1812	11.1	(2,0,0)
41.48	2.1768	57.0	(0,2,1)

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Energy Properties

Formation Energy/atom

-0.33261

eV/atom

Energy/atom

-29.20643

eV/atom

Energy above Hull

0.0211

eV/atom

Uncorrected Energy

-29.2064

eV/atom

Volume/atom

16.79

Å³

c/a Ratio

1.7340

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1330

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000660

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 0.417

Element Family

4d-TM

Solute Fraction

0.583

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2367

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2818

J/mol·K

Ω Parameter

3.8472

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.004%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4116

smaller = more stable mixing

VEC

9.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.080

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8921

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkro

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293928

Reference Citation

The crystal structure and related material properties of Tm4Co2ReRu5 were obtained from the Materials Project database (MP-ID: mp-3293928, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Tm4Co2ReRu5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08553466
_cell_length_b   5.23747936
_cell_length_c   8.81820654
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.93125743
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm4Co2ReRu5
_chemical_formula_sum   'Tm4 Co2 Re1 Ru5'
_cell_volume   201.47328352
_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  0.32950181  0.66473187  0.43348203  1.0
  Tm  Tm1  1  0.65935910  0.32829484  0.56493345  1.0
  Tm  Tm2  1  0.65935910  0.32829484  0.93506655  1.0
  Tm  Tm3  1  0.32950181  0.66473187  0.06651797  1.0
  Co  Co4  1  0.83449077  0.16630257  0.25000000  1.0
  Co  Co5  1  0.18239816  0.83673835  0.75000000  1.0
  Re  Re6  1  0.68190352  0.84075079  0.75000000  1.0
  Ru  Ru7  1  0.98011987  0.98707029  0.50004335  1.0
  Ru  Ru8  1  0.98011987  0.98707029  0.99995665  1.0
  Ru  Ru9  1  0.82693916  0.66068155  0.25000000  1.0
  Ru  Ru10  1  0.34518359  0.17531856  0.25000000  1.0
  Ru  Ru11  1  0.19112523  0.36001817  0.75000000  1.0

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