Tm5Os2C7

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293897 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Tm5Os2C7

MP-ID

mp-3293897

Elements

Sites

Density

11.4570

g/cm³

Volume

189.75

Å³

Cell a

8.0274

Cell b

8.0274

Cell c

3.4555

α Angle

90.00

β Angle

90.00

γ Angle

121.55

Space Group

Cmmm

Point Group

mmm

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
12.64	7.0057	18.4	(1,-1,0,0)
12.94	6.8407	6.8	(0,1,-1,0)
12.94	6.8407	6.8	(1,0,-1,0)
25.43	3.5028	5.0	(2,-2,0,0)
26.05	3.4204	2.1	(2,0,-2,0)
28.81	3.0990	1.7	(1,-1,0,1)
28.95	3.0843	30.4	(1,0,-1,1)
33.97	2.6387	29.6	(3,-2,-1,0)
34.25	2.6183	7.4	(2,-1,-1,1)
34.34	2.6117	38.2	(1,-3,2,0)
34.34	2.6117	38.2	(3,-1,-2,0)
34.61	2.5919	100.0	(1,1,-2,1)
34.93	2.5685	30.6	(2,1,-3,0)
36.53	2.4600	96.9	(2,-2,0,1)
36.98	2.4309	4.9	(2,0,-2,1)
38.55	2.3352	1.7	(3,-3,0,0)
39.52	2.2802	11.6	(3,0,-3,0)
43.14	2.0972	14.7	(3,-2,-1,1)
43.43	2.0835	1.4	(1,-3,2,1)
43.43	2.0835	1.4	(3,-1,-2,1)
46.33	1.9596	15.9	(2,2,-4,0)
46.84	1.9394	2.4	(3,-4,1,0)
46.84	1.9394	2.4	(4,-3,-1,0)
47.79	1.9032	7.5	(3,0,-3,1)

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Energy Properties

Formation Energy/atom

-0.52671

eV/atom

Energy/atom

-25.61288

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.6129

eV/atom

Volume/atom

13.55

Å³

c/a Ratio

0.4305

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9923

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2498

J/mol·K

Ω Parameter

3.7596

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.521%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5971

smaller = more stable mixing

VEC

7.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.656

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9032

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkqj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293897

Reference Citation

The crystal structure and related material properties of Tm5Os2C7 were obtained from the Materials Project database (MP-ID: mp-3293897, 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_Tm5Os2C7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.02743093
_cell_length_b   8.02743173
_cell_length_c   3.45547641
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   121.55182502
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm5Os2C7
_chemical_formula_sum   'Tm5 Os2 C7'
_cell_volume   189.75181954
_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  0.50000000  0.50000000  0.00000000  1.0
  Tm  Tm1  1  0.07778680  0.33811195  0.50000000  1.0
  Tm  Tm2  1  0.92221320  0.66188805  0.50000000  1.0
  Tm  Tm3  1  0.66188805  0.92221320  0.50000000  1.0
  Tm  Tm4  1  0.33811195  0.07778680  0.50000000  1.0
  Os  Os5  1  0.71430773  0.28569227  0.00000000  1.0
  Os  Os6  1  0.28569227  0.71430773  0.00000000  1.0
  C  C7  1  0.62882644  0.37117356  0.50000000  1.0
  C  C8  1  0.37117356  0.62882644  0.50000000  1.0
  C  C9  1  0.00000000  0.00000000  0.00000000  1.0
  C  C10  1  0.17277846  0.17277846  0.00000000  1.0
  C  C11  1  0.82722154  0.82722154  0.00000000  1.0
  C  C12  1  0.00000000  0.50000000  0.00000000  1.0
  C  C13  1  0.50000000  0.00000000  0.00000000  1.0

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