TbY(CoOs)2

High-Entropy Materials HEA

MP-ID: mp-3249405 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

TbY(CoOs)2

MP-ID

mp-3249405

Elements

Sites

Density

12.1893

g/cm³

Volume

101.65

Å³

Cell a

5.2829

Cell b

5.2829

Cell c

5.2433

α Angle

60.25

β Angle

60.25

γ Angle

57.39

Space Group

Imm2

Point Group

mm2

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
20.54	4.3235	56.2	(0,0,1)
21.02	4.2268	6.4	(1,0,0)
23.28	3.8212	28.3	(1,1,0)
24.41	3.6460	3.8	(1,0,1)
33.99	2.6379	46.9	(1,0,-1)
34.20	2.6217	46.1	(1,1,2)
39.32	2.2913	40.9	(1,1,-1)
39.32	2.2913	40.9	(2,2,1)
39.59	2.2766	20.8	(2,1,0)
40.49	2.2279	22.3	(1,0,2)
40.49	2.2279	22.3	(2,1,2)
41.26	2.1879	33.3	(1,-1,1)
41.26	2.1879	100.0	(1,-1,-1)
41.78	2.1618	51.3	(0,0,2)
42.79	2.1134	26.9	(0,2,0)
42.79	2.1134	26.9	(2,0,0)
47.59	1.9106	4.7	(2,2,0)
50.03	1.8230	7.9	(2,0,2)
53.81	1.7038	4.7	(1,1,3)
53.92	1.7004	1.9	(0,2,-1)
53.92	1.7004	5.6	(2,0,-1)
54.20	1.6923	1.1	(2,1,-1)
55.88	1.6454	7.2	(1,-1,2)
55.88	1.6454	7.2	(3,1,2)

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Energy Properties

Formation Energy/atom

-0.27299

eV/atom

Energy/atom

-30.93615

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.9362

eV/atom

Volume/atom

16.94

Å³

c/a Ratio

0.9925

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9954

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.029470

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

1.0857

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.639%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4363

smaller = more stable mixing

VEC

7.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.039

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwvd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249405

Reference Citation

The crystal structure and related material properties of TbY(CoOs)2 were obtained from the Materials Project database (MP-ID: mp-3249405, 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_TbY(CoOs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28291655
_cell_length_b   5.28291673
_cell_length_c   5.24329980
_cell_angle_alpha   60.24776499
_cell_angle_beta   60.24776389
_cell_angle_gamma   57.39367555
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbY(CoOs)2
_chemical_formula_sum   'Tb1 Y1 Co2 Os2'
_cell_volume   101.64878276
_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
  Tb  Tb0  1  0.24523230  0.24523230  0.25476770  1.0
  Y  Y1  1  0.00443202  0.00443202  0.99556798  1.0
  Co  Co2  1  0.62510625  0.62510625  0.12486961  1.0
  Co  Co3  1  0.62510625  0.62510625  0.62491789  1.0
  Os  Os4  1  0.12522078  0.62490240  0.62493891  1.0
  Os  Os5  1  0.62490240  0.12522078  0.62493891  1.0

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