Tm4Co3ReOs4

高熵材料 HEA

MP-ID: mp-3293699 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tm4Co3ReOs4

MP-ID

mp-3293699

Elements

Sites

Density

14.8910

g/cm³

Volume

200.69

Å³

Cell a

5.2252

Cell b

5.2129

Cell c

8.6587

α Angle

90.00

β Angle

90.00

γ Angle

121.69

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
10.22	8.6587	7.0	(0,0,1)
19.48	4.5578	18.6	(1,-1,0)
19.97	4.4462	2.4	(1,0,0)
20.02	4.4357	6.4	(0,1,0)
20.51	4.3294	1.6	(0,0,2)
22.04	4.0332	12.4	(1,-1,1)
22.48	3.9552	12.0	(1,0,1)
22.52	3.9478	1.9	(0,1,1)
28.43	3.1390	3.1	(1,-1,2)
28.78	3.1018	5.4	(1,0,2)
30.98	2.8863	1.8	(0,0,3)
34.34	2.6116	29.2	(2,-1,0)
34.43	2.6052	50.4	(1,-2,0)
35.30	2.5426	14.0	(1,1,0)
36.00	2.4947	1.7	(1,-2,1)
36.84	2.4396	1.8	(1,1,1)
36.86	2.4384	72.9	(1,-1,3)
37.14	2.4209	22.9	(1,0,3)
37.16	2.4192	43.1	(0,1,3)
39.55	2.2789	4.1	(2,-2,0)
40.33	2.2362	71.7	(2,-1,2)
40.41	2.2322	41.7	(1,-2,2)
40.58	2.2231	2.8	(2,0,0)
40.68	2.2178	4.9	(0,2,0)

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Energy Properties

Formation Energy/atom

-0.31295

eV/atom

Energy/atom

-37.35782

eV/atom

Energy above Hull

0.0386

eV/atom

Uncorrected Energy

-37.3578

eV/atom

Volume/atom

16.72

Å³

c/a Ratio

1.6571

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0136

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

3.9220

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.329%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3951

smaller = more stable mixing

VEC

9.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.647

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkit

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293699

Reference Citation

The crystal structure and related material properties of Tm4Co3ReOs4 were obtained from the Materials Project database (MP-ID: mp-3293699, 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_Tm4Co3ReOs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22520138
_cell_length_b   5.21286329
_cell_length_c   8.65873589
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   121.68932137
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm4Co3ReOs4
_chemical_formula_sum   'Tm4 Co3 Re1 Os4'
_cell_volume   200.68596208
_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  0.66802480  0.33899448  0.55977425  1.0
  Tm  Tm1  1  0.33873233  0.67161796  0.43447284  1.0
  Tm  Tm2  1  0.33873233  0.67161796  0.06552716  1.0
  Tm  Tm3  1  0.66802480  0.33899448  0.94022575  1.0
  Co  Co4  1  0.16893743  0.81755158  0.75000000  1.0
  Co  Co5  1  0.82833466  0.66177571  0.25000000  1.0
  Co  Co6  1  0.82714623  0.16480774  0.25000000  1.0
  Re  Re7  1  0.16329069  0.31995764  0.75000000  1.0
  Os  Os8  1  0.00607119  0.01634923  0.49468531  1.0
  Os  Os9  1  0.00607119  0.01634923  0.00531469  1.0
  Os  Os10  1  0.64839455  0.81292468  0.75000000  1.0
  Os  Os11  1  0.33823880  0.16905932  0.25000000  1.0

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