HoEr(MnOs)2

High-Entropy Materials HEA

MP-ID: mp-3246618 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

HoEr(MnOs)2

MP-ID

mp-3246618

Elements

Sites

Density

12.8867

g/cm³

Volume

105.99

Å³

Cell a

5.3966

Cell b

5.3273

Cell c

5.3273

α Angle

58.11

β Angle

59.57

γ Angle

59.57

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
20.19	4.3983	22.8	(1,1,1)
20.78	4.2757	15.0	(0,1,0)
23.44	3.7954	22.1	(0,1,1)
33.20	2.6983	54.7	(2,1,1)
33.67	2.6622	65.7	(1,2,1)
39.33	2.2909	38.6	(1,2,2)
39.33	2.2909	38.6	(1,-1,-1)
39.49	2.2819	24.1	(2,2,1)
39.49	2.2819	24.1	(2,1,2)
39.65	2.2731	20.9	(0,2,1)
40.45	2.2301	100.0	(1,2,0)
40.45	2.2301	33.3	(1,0,2)
41.04	2.1992	39.1	(2,2,2)
42.28	2.1378	40.8	(0,2,0)
47.94	1.8977	1.4	(0,2,2)
48.76	1.8675	2.6	(2,2,0)
52.26	1.7504	1.9	(3,2,2)
52.65	1.7384	2.0	(2,3,2)
53.42	1.7152	2.7	(1,3,1)
54.56	1.6820	1.3	(0,2,-1)
54.78	1.6757	3.1	(2,3,1)
54.78	1.6757	9.3	(2,1,-1)
59.62	1.5508	3.2	(3,3,2)
59.62	1.5508	9.6	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.37145

eV/atom

Energy/atom

-34.06210

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.0621

eV/atom

Volume/atom

17.66

Å³

c/a Ratio

0.9872

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9191

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.055850

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 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

2.7717

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.415%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4018

smaller = more stable mixing

VEC

8.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.765

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcsry

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246618

Reference Citation

The crystal structure and related material properties of HoEr(MnOs)2 were obtained from the Materials Project database (MP-ID: mp-3246618, 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_HoEr(MnOs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39661291
_cell_length_b   5.32728821
_cell_length_c   5.32728780
_cell_angle_alpha   58.11329048
_cell_angle_beta   59.56858569
_cell_angle_gamma   59.56858297
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoEr(MnOs)2
_chemical_formula_sum   'Ho1 Er1 Mn2 Os2'
_cell_volume   105.98813658
_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
  Ho  Ho0  1  0.25370111  0.24629889  0.24629889  1.0
  Er  Er1  1  0.99618787  0.00381213  0.00381213  1.0
  Mn  Mn2  1  0.12494182  0.62502175  0.62502175  1.0
  Mn  Mn3  1  0.62501368  0.62502175  0.62502175  1.0
  Os  Os4  1  0.62507726  0.62493082  0.12491466  1.0
  Os  Os5  1  0.62507726  0.12491466  0.62493082  1.0

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