ErTm(FeOs)2

High-Entropy Materials HEA

MP-ID: mp-3247858 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

ErTm(FeOs)2

MP-ID

mp-3247858

Elements

Sites

Density

13.5746

g/cm³

Volume

101.33

Å³

Cell a

5.2484

Cell b

5.2467

Cell c

5.2454

α Angle

120.59

β Angle

120.36

γ Angle

89.25

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
20.76	4.2786	14.2	(0,1,-1)
20.77	4.2771	14.3	(1,0,0)
20.81	4.2689	19.9	(1,0,-1)
20.82	4.2656	19.9	(0,1,0)
23.83	3.7348	43.1	(1,1,-1)
34.17	2.6240	33.1	(2,0,-1)
34.18	2.6231	33.0	(0,2,-1)
34.19	2.6224	33.0	(1,1,-2)
34.22	2.6202	32.9	(1,1,0)
34.37	2.6092	1.9	(1,-1,1)
34.50	2.5996	100.0	(1,-1,-1)
40.12	2.2475	22.6	(1,2,-2)
40.13	2.2468	22.5	(2,1,-1)
40.14	2.2464	73.5	(2,1,-2)
40.17	2.2449	73.5	(1,2,-1)
40.50	2.2274	68.7	(2,-1,0)
40.50	2.2274	68.7	(1,-2,1)
40.54	2.2251	68.6	(0,1,-2)
40.56	2.2242	68.3	(1,0,1)
40.58	2.2233	23.6	(2,-1,-1)
40.59	2.2226	23.7	(1,-2,0)
40.63	2.2208	23.5	(1,0,-2)
40.65	2.2196	23.6	(0,1,1)
42.25	2.1393	41.5	(0,2,-2)

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Energy Properties

Formation Energy/atom

-0.33200

eV/atom

Energy/atom

-34.30595

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.3060

eV/atom

Volume/atom

16.89

Å³

c/a Ratio

0.9994

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9944

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.049290

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 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

3.7144

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.654%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3932

smaller = more stable mixing

VEC

9.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.872

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcunq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247858

Reference Citation

The crystal structure and related material properties of ErTm(FeOs)2 were obtained from the Materials Project database (MP-ID: mp-3247858, 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(FeOs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24844190
_cell_length_b   5.24671027
_cell_length_c   5.24543704
_cell_angle_alpha   120.59049421
_cell_angle_beta   120.35975387
_cell_angle_gamma   89.25133953
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErTm(FeOs)2
_chemical_formula_sum   'Er1 Tm1 Fe2 Os2'
_cell_volume   101.32877902
_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  0.87740671  0.12744276  0.75021951  1.0
  Tm  Tm1  1  0.12258749  0.87255642  0.24979704  1.0
  Fe  Fe2  1  0.49996574  0.99987258  0.99988704  1.0
  Fe  Fe3  1  0.49998282  0.50006966  0.50009696  1.0
  Os  Os4  1  0.00002797  0.50002650  0.49999091  1.0
  Os  Os5  1  0.50002827  0.50003309  0.00000853  1.0

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