Yb2MnOs3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3293930 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Yb2MnOs3

MP-ID

mp-3293930

Elements

Sites

Density

15.4939

g/cm³

Volume

208.28

Å³

Cell a

5.2526

Cell b

5.2526

Cell c

8.7173

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
20.38	4.3587	21.2	(0,0,0,2)
22.04	4.0328	1.8	(1,-1,0,1)
28.36	3.1471	11.9	(1,0,-1,2)
34.14	2.6263	10.0	(2,-1,-1,0)
36.70	2.4488	76.4	(1,0,-1,3)
39.63	2.2744	23.0	(2,0,-2,0)
40.08	2.2495	60.5	(2,-1,-1,2)
41.01	2.2008	100.0	(2,0,-2,1)
41.43	2.1793	13.3	(0,0,0,4)
44.96	2.0164	10.5	(2,0,-2,2)
46.19	1.9654	5.1	(1,0,-1,4)
50.99	1.7910	5.7	(2,0,-2,3)
54.73	1.6771	4.5	(2,-1,-1,4)
57.63	1.5994	6.6	(3,-1,-2,2)
58.67	1.5736	3.7	(2,0,-2,4)
61.12	1.5163	1.2	(3,0,-3,0)
62.80	1.4797	28.5	(3,-1,-2,3)
64.09	1.4529	7.9	(0,0,0,6)
65.14	1.4321	4.8	(3,0,-3,2)
65.14	1.4321	9.7	(3,-3,0,2)
67.72	1.3837	10.8	(2,0,-2,5)
67.72	1.3837	21.7	(2,-2,0,5)
69.66	1.3498	4.1	(3,-1,-2,4)
71.90	1.3131	7.8	(2,2,-4,0)

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Energy Properties

Formation Energy/atom

-0.46516

eV/atom

Energy/atom

-41.58146

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.5815

eV/atom

Volume/atom

17.36

Å³

c/a Ratio

1.6596

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9138

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.028390

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

2.9059

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.605%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4981

smaller = more stable mixing

VEC

9.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.574

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.465

Family

Os-rich Multi-Component

Matrix Element

Os · 0.500

Related Tasks

Related computation task IDs (1)

aaahfkrq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293930

Reference Citation

The crystal structure and related material properties of Yb2MnOs3 were obtained from the Materials Project database (MP-ID: mp-3293930, 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_Yb2MnOs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25256200
_cell_length_b   5.25256163
_cell_length_c   8.71731113
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999619
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2MnOs3
_chemical_formula_sum   'Yb4 Mn2 Os6'
_cell_volume   208.28382245
_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
  Yb  Yb0  1  0.33333300  0.66666700  0.43014858  1.0
  Yb  Yb1  1  0.66666700  0.33333300  0.56985142  1.0
  Yb  Yb2  1  0.66666700  0.33333300  0.93014858  1.0
  Yb  Yb3  1  0.33333300  0.66666700  0.06985142  1.0
  Mn  Mn4  1  0.00000000  0.00000000  0.50000000  1.0
  Mn  Mn5  1  0.00000000  0.00000000  0.00000000  1.0
  Os  Os6  1  0.82936885  0.17063115  0.25000000  1.0
  Os  Os7  1  0.82936885  0.65873669  0.25000000  1.0
  Os  Os8  1  0.34126331  0.17063115  0.25000000  1.0
  Os  Os9  1  0.17063115  0.82936885  0.75000000  1.0
  Os  Os10  1  0.17063115  0.34126331  0.75000000  1.0
  Os  Os11  1  0.65873669  0.82936885  0.75000000  1.0

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