YTm(CoOs)2

High-Entropy Materials HEA

MP-ID: mp-3253450 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

YTm(CoOs)2

MP-ID

mp-3253450

Elements

Sites

Density

12.5484

g/cm³

Volume

100.06

Å³

Cell a

5.1936

Cell b

5.2560

Cell c

5.2560

α Angle

57.62

β Angle

60.39

γ Angle

60.39

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
20.71	4.2893	25.9	(1,1,1)
20.71	4.2893	25.9	(1,0,0)
21.07	4.2163	8.0	(0,1,0)
23.39	3.8036	28.0	(0,1,1)
24.55	3.6263	4.8	(1,1,0)
34.16	2.6246	24.6	(1,2,1)
34.16	2.6246	24.6	(1,0,-1)
34.54	2.5968	45.9	(2,1,1)
39.55	2.2786	40.6	(1,2,2)
39.55	2.2786	40.6	(1,-1,-1)
39.75	2.2675	21.3	(0,2,1)
40.81	2.2111	11.3	(2,1,2)
40.81	2.2111	22.6	(2,2,1)
40.81	2.2111	11.3	(2,1,0)
41.40	2.1809	100.0	(1,2,0)
41.40	2.1809	33.3	(1,1,-1)
42.13	2.1446	24.6	(2,2,2)
42.13	2.1446	24.6	(2,0,0)
42.90	2.1081	52.8	(0,2,0)
47.83	1.9018	4.2	(0,2,2)
50.32	1.8131	3.5	(2,0,2)
50.32	1.8131	3.5	(2,2,0)
54.14	1.6940	3.4	(1,3,1)
54.14	1.6940	3.4	(1,0,-2)

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Energy Properties

Formation Energy/atom

-0.30836

eV/atom

Energy/atom

-31.62062

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.6206

eV/atom

Volume/atom

16.68

Å³

c/a Ratio

1.0120

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0071

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.030050

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

1.1008

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.639%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4014

smaller = more stable mixing

VEC

8.333

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)

aaahdcus

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3253450

Reference Citation

The crystal structure and related material properties of YTm(CoOs)2 were obtained from the Materials Project database (MP-ID: mp-3253450, 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_YTm(CoOs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19359093
_cell_length_b   5.25597294
_cell_length_c   5.25597335
_cell_angle_alpha   57.61645304
_cell_angle_beta   60.39182481
_cell_angle_gamma   60.39183268
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTm(CoOs)2
_chemical_formula_sum   'Y1 Tm1 Co2 Os2'
_cell_volume   100.06450226
_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
  Y  Y0  1  0.99617434  0.00382566  0.00382566  1.0
  Tm  Tm1  1  0.25510530  0.24489470  0.24489470  1.0
  Co  Co2  1  0.12529087  0.62541973  0.62541973  1.0
  Co  Co3  1  0.62386966  0.62541973  0.62541973  1.0
  Os  Os4  1  0.62477941  0.62503262  0.12540856  1.0
  Os  Os5  1  0.62477941  0.12540856  0.62503262  1.0

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