ErTm(MnOs)2

High-Entropy Materials HEA

MP-ID: mp-3248129 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

ErTm(MnOs)2

MP-ID

mp-3248129

Elements

Sites

Density

13.0777

g/cm³

Volume

104.95

Å³

Cell a

5.3631

Cell b

5.3097

Cell c

5.3097

α Angle

58.29

β Angle

59.67

γ Angle

59.67

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
20.30	4.3755	15.9	(1,0,0)
20.80	4.2700	11.7	(0,1,0)
23.51	3.7834	16.4	(0,1,1)
33.42	2.6816	40.7	(2,1,1)
33.78	2.6537	25.0	(1,0,-1)
33.78	2.6537	25.0	(1,-1,0)
39.48	2.2825	57.4	(1,-1,-1)
39.69	2.2709	27.0	(2,1,0)
39.69	2.2709	9.0	(2,2,1)
39.76	2.2671	7.9	(0,1,2)
39.76	2.2671	7.9	(0,2,1)
40.52	2.2263	100.0	(1,1,-1)
41.27	2.1878	14.4	(2,0,0)
41.27	2.1878	14.4	(2,2,2)
42.33	2.1350	15.1	(0,0,2)
42.33	2.1350	15.1	(0,2,0)
48.93	1.8615	1.8	(2,2,0)
52.60	1.7398	1.3	(3,1,1)
54.60	1.6810	1.1	(0,2,-1)
54.98	1.6703	4.5	(2,1,-1)
54.98	1.6703	4.5	(2,-1,1)
59.96	1.5428	9.7	(3,1,0)
60.65	1.5268	7.7	(0,1,3)
60.65	1.5268	7.7	(0,3,1)

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Energy Properties

Formation Energy/atom

-0.38405

eV/atom

Energy/atom

-34.44798

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.4480

eV/atom

Volume/atom

17.49

Å³

c/a Ratio

0.9900

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.7948

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.055220

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

2.7893

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.415%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3983

smaller = more stable mixing

VEC

9.167

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)

aaahcuyb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248129

Reference Citation

The crystal structure and related material properties of ErTm(MnOs)2 were obtained from the Materials Project database (MP-ID: mp-3248129, 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_ErTm(MnOs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36309003
_cell_length_b   5.30970192
_cell_length_c   5.30970251
_cell_angle_alpha   58.29402669
_cell_angle_beta   59.66683300
_cell_angle_gamma   59.66682924
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErTm(MnOs)2
_chemical_formula_sum   'Er1 Tm1 Mn2 Os2'
_cell_volume   104.94850668
_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
  Er  Er0  1  0.99648762  0.00351238  0.00351238  1.0
  Tm  Tm1  1  0.25348357  0.24651643  0.24651643  1.0
  Mn  Mn2  1  0.12508254  0.62492522  0.62492522  1.0
  Mn  Mn3  1  0.62506401  0.62492522  0.62492522  1.0
  Os  Os4  1  0.62494063  0.62513970  0.12497904  1.0
  Os  Os5  1  0.62494063  0.12497904  0.62513970  1.0

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