TbNiOs2C

High-Entropy Materials HEA

MP-ID: mp-3246300 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

TbNiOs2C

MP-ID

mp-3246300

Elements

Sites

Density

13.6014

g/cm³

Volume

148.97

Å³

Cell a

5.5539

Cell b

5.5539

Cell c

7.4326

α Angle

90.00

β Angle

90.00

γ Angle

139.48

Space Group

Cmcm

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
17.02	5.2102	22.4	(1,-1,0)
20.82	4.2664	5.1	(1,-1,1)
23.95	3.7163	1.7	(0,0,2)
27.48	3.2463	14.8	(1,0,1)
29.52	3.0255	35.2	(1,-1,2)
34.43	2.6051	1.1	(2,-2,0)
34.65	2.5889	76.7	(1,0,2)
34.80	2.5780	100.0	(2,-1,0)
36.55	2.4585	29.6	(2,-2,1)
36.90	2.4357	14.2	(2,-1,1)
40.31	2.2375	33.8	(1,-1,3)
42.37	2.1332	14.3	(2,-2,2)
42.69	2.1182	10.2	(2,-1,2)
44.35	2.0425	52.9	(1,0,3)
47.26	1.9234	35.4	(1,1,0)
49.02	1.8582	4.9	(0,0,4)
49.76	1.8324	2.8	(3,-2,0)
49.76	1.8324	2.8	(2,-3,0)
50.59	1.8044	1.4	(2,0,0)
50.59	1.8044	1.4	(0,2,0)
50.86	1.7953	5.8	(2,-2,3)
51.13	1.7864	14.3	(2,-1,3)
52.27	1.7502	1.0	(1,-1,4)
52.70	1.7367	8.4	(3,-3,0)

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Energy Properties

Formation Energy/atom

-0.32826

eV/atom

Energy/atom

-32.15343

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.1534

eV/atom

Volume/atom

14.90

Å³

c/a Ratio

1.3383

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.400

Element Family

5d-TM

Solute Fraction

0.600

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

1.7488

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.271%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4900

smaller = more stable mixing

VEC

7.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.470

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcsfs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246300

Reference Citation

The crystal structure and related material properties of TbNiOs2C were obtained from the Materials Project database (MP-ID: mp-3246300, 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_TbNiOs2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55389888
_cell_length_b   5.55389817
_cell_length_c   7.43262903
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   139.47661227
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbNiOs2C
_chemical_formula_sum   'Tb2 Ni2 Os4 C2'
_cell_volume   148.96705513
_cell_formula_units_Z   2
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
  Tb  Tb0  1  0.53448585  0.46551415  0.25000000  1.0
  Tb  Tb1  1  0.46551415  0.53448585  0.75000000  1.0
  Ni  Ni2  1  0.26073010  0.73926990  0.25000000  1.0
  Ni  Ni3  1  0.73926990  0.26073010  0.75000000  1.0
  Os  Os4  1  0.82425672  0.17574328  0.06184895  1.0
  Os  Os5  1  0.17574328  0.82425672  0.93815105  1.0
  Os  Os6  1  0.17574328  0.82425672  0.56184895  1.0
  Os  Os7  1  0.82425672  0.17574328  0.43815105  1.0
  C  C8  1  0.00000000  0.00000000  0.00000000  1.0
  C  C9  1  0.00000000  0.00000000  0.50000000  1.0

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