Tm2CoOs

高熵材料 HEA 传统材料 TRA

MP-ID: mp-865303 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Tm2CoOs

MP-ID

mp-865303

Elements

Sites

Density

13.4534

g/cm³

Volume

72.46

Å³

Cell a

4.6795

Cell b

4.6795

Cell c

4.6795

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 18)

2θ	d (Å)	I	hkl
23.28	3.8208	4.0	(1,1,1)
23.28	3.8208	12.0	(1,0,0)
26.95	3.3089	4.2	(1,1,0)
38.48	2.3397	50.0	(2,1,1)
38.48	2.3397	100.0	(1,2,1)
45.46	1.9953	8.7	(2,2,1)
47.60	1.9104	1.3	(2,2,2)
55.55	1.6545	25.9	(2,2,0)
61.03	1.5182	2.2	(3,1,1)
61.03	1.5182	1.3	(2,0,-1)
69.60	1.3509	17.5	(3,3,2)
69.60	1.3509	35.0	(3,1,0)
74.50	1.2736	2.2	(3,3,1)
82.44	1.1699	2.8	(2,2,4)
82.44	1.1699	11.1	(4,2,2)
82.44	1.1699	2.8	(2,-2,0)
87.13	1.1186	1.0	(4,3,2)
87.13	1.1186	1.7	(4,2,1)

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Energy Properties

Formation Energy/atom

-0.21123

eV/atom

Energy/atom

-7.04268

eV/atom

Energy above Hull

0.0855

eV/atom

Uncorrected Energy

-34.3422

eV/atom

Volume/atom

18.11

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0016

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

5.9450

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.935%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4109

smaller = more stable mixing

VEC

10.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.166

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachwyo aaadwkwq aaaemtpb aaaetesz aaafsltf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865303

Reference Citation

The crystal structure and related material properties of Tm2CoOs were obtained from the Materials Project database (MP-ID: mp-865303, 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_Tm2CoOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67948043
_cell_length_b   4.67948039
_cell_length_c   4.67948079
_cell_angle_alpha   59.99999205
_cell_angle_beta   59.99999275
_cell_angle_gamma   59.99999320
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2CoOs
_chemical_formula_sum   'Tm2 Co1 Os1'
_cell_volume   72.45658577
_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  -0.00000005  -0.00000008  -0.00000006  1.0
  Tm  Tm1  1  0.49999929  0.49999927  0.49999926  1.0
  Co  Co2  1  0.25000083  0.25000088  0.25000088  1.0
  Os  Os3  1  0.74999992  0.74999992  0.74999991  1.0

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