Er9TmIr3Os

High-Entropy Materials HEA

MP-ID: mp-3294467 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Er9TmIr3Os

MP-ID

mp-3294467

Elements

Sites

Density

11.5888

g/cm³

Volume

349.79

Å³

Cell a

6.4225

Cell b

7.1420

Cell c

8.3093

α Angle

96.45

β Angle

112.40

γ Angle

89.97

Space Group

Point Group

Crystal System

Triclinic

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
11.60	7.6258	14.8	(0,0,1)
14.94	5.9318	6.4	(1,0,0)
15.00	5.9063	6.4	(1,0,-1)
19.06	4.6560	1.1	(1,-1,0)
19.95	4.4496	70.9	(1,1,0)
20.03	4.4340	69.4	(1,-1,-1)
23.33	3.8129	15.0	(0,0,2)
24.51	3.6325	12.8	(1,-1,1)
24.61	3.6176	11.8	(1,1,-2)
26.41	3.3747	3.4	(0,2,-1)
26.61	3.3493	1.1	(1,1,1)
26.74	3.3335	1.0	(1,-1,-2)
28.74	3.1064	38.5	(1,-2,0)
28.74	3.1060	40.5	(1,2,-1)
29.04	3.0749	15.7	(0,2,1)
29.96	2.9829	10.4	(1,2,0)
30.02	2.9767	10.7	(1,-2,-1)
30.13	2.9659	8.3	(2,0,0)
30.26	2.9531	9.0	(2,0,-2)
30.55	2.9265	64.0	(2,1,-1)
30.58	2.9237	64.9	(2,-1,-1)
32.12	2.7864	46.6	(1,-2,1)
32.17	2.7821	45.0	(2,-1,0)
32.19	2.7808	42.7	(1,2,-2)

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Energy Properties

Formation Energy/atom

-0.68532

eV/atom

Energy/atom

-40.00769

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.0077

eV/atom

Volume/atom

24.98

Å³

c/a Ratio

1.2938

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0405

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000120

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.643

Element Family

Lanthanide

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9911

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2403

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.827%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4332

smaller = more stable mixing

VEC

11.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7150

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflmh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294467

Reference Citation

The crystal structure and related material properties of Er9TmIr3Os were obtained from the Materials Project database (MP-ID: mp-3294467, 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_Er9TmIr3Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42245361
_cell_length_b   7.14196220
_cell_length_c   8.30929272
_cell_angle_alpha   96.45309927
_cell_angle_beta   112.39552716
_cell_angle_gamma   89.97025401
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er9TmIr3Os
_chemical_formula_sum   'Er9 Tm1 Ir3 Os1'
_cell_volume   349.78717869
_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  0.97170076  0.91733804  0.18465131  1.0
  Er  Er1  1  0.79009498  0.58264960  0.82194419  1.0
  Er  Er2  1  0.02659162  0.08361770  0.81704732  1.0
  Er  Er3  1  0.21214709  0.41713980  0.18450354  1.0
  Er  Er4  1  0.65585468  0.81701756  0.43923765  1.0
  Er  Er5  1  0.21158447  0.68138970  0.55830251  1.0
  Er  Er6  1  0.34762953  0.18175982  0.56048964  1.0
  Er  Er7  1  0.78702586  0.31992146  0.43856201  1.0
  Er  Er8  1  0.42764467  0.75005170  0.00008833  1.0
  Tm  Tm9  1  0.57206134  0.25029644  0.00054226  1.0
  Ir  Ir10  1  0.60706456  0.92786745  0.77974755  1.0
  Ir  Ir11  1  0.17261158  0.42613841  0.78205413  1.0
  Ir  Ir12  1  0.39114724  0.07259614  0.21912326  1.0
  Os  Os13  1  0.82684263  0.57221718  0.21370531  1.0

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