Tm2NiOs

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-865368 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Tm2NiOs

MP-ID

mp-865368

Elements

Sites

Density

13.2519

g/cm³

Volume

73.53

Å³

Cell a

4.7024

Cell b

4.7024

Cell c

4.7024

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 24)

2θ	d (Å)	I	hkl
23.17	3.8395	15.0	(1,0,0)
23.17	3.8395	5.0	(1,1,1)
26.81	3.3251	5.2	(1,1,0)
38.28	2.3512	66.7	(1,0,-1)
38.28	2.3512	33.3	(1,-1,0)
38.28	2.3512	100.0	(2,1,1)
45.22	2.0051	2.7	(1,-1,1)
45.22	2.0051	3.6	(2,0,1)
45.22	2.0051	1.8	(2,2,1)
55.25	1.6626	11.5	(2,2,0)
55.25	1.6626	11.5	(2,0,2)
55.25	1.6626	11.5	(0,2,2)
69.21	1.3575	5.9	(1,1,-2)
69.21	1.3575	11.7	(2,-1,-1)
69.21	1.3575	17.6	(3,1,0)
69.21	1.3575	11.7	(3,0,1)
69.21	1.3575	5.9	(0,3,1)
69.21	1.3575	11.7	(3,3,2)
69.21	1.3575	5.9	(2,3,3)
74.08	1.2798	1.1	(0,3,0)
81.95	1.1756	7.4	(2,0,-2)
81.95	1.1756	3.7	(2,-2,0)
81.96	1.1756	7.4	(4,2,2)
81.96	1.1756	3.7	(2,4,2)

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Energy Properties

Formation Energy/atom

-0.38349

eV/atom

Energy/atom

-6.87662

eV/atom

Energy above Hull

0.0362

eV/atom

Uncorrected Energy

-34.2245

eV/atom

Volume/atom

18.38

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0015

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

6.3520

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.159%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4154

smaller = more stable mixing

VEC

11.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.950

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.485

Family

Tm-rich Multi-Component

Matrix Element

Tm · 0.500

Related Tasks

Related computation task IDs (6)

aaaclnsg aaadnwic aaadwpdi aaaehlfx aaaesbti aaafsmrb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865368

Reference Citation

The crystal structure and related material properties of Tm2NiOs were obtained from the Materials Project database (MP-ID: mp-865368, 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_Tm2NiOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.70243385
_cell_length_b   4.70243313
_cell_length_c   4.70243385
_cell_angle_alpha   60.00007650
_cell_angle_beta   60.00007143
_cell_angle_gamma   60.00005601
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2NiOs
_chemical_formula_sum   'Tm2 Ni1 Os1'
_cell_volume   73.52815870
_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  0.00000000  -0.00000000  -0.00000000  1.0
  Tm  Tm1  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni2  1  0.25000000  0.25000000  0.25000000  1.0
  Os  Os3  1  0.75000000  0.75000000  0.75000000  1.0

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