Er2Tm3IrRh

High-Entropy Materials HEA

MP-ID: mp-3296572 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Er2Tm3IrRh

MP-ID

mp-3296572

Elements

Sites

Density

10.8412

g/cm³

Volume

348.14

Å³

Cell a

6.3907

Cell b

7.0614

Cell c

8.4039

α Angle

96.48

β Angle

112.35

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
11.47	7.7146	3.6	(0,0,1)
12.63	7.0086	2.3	(0,1,0)
15.01	5.9043	17.6	(1,0,0)
16.01	5.5346	4.6	(0,1,-1)
18.11	4.8984	4.9	(0,1,1)
20.11	4.4150	54.5	(1,1,0)
22.19	4.0067	1.3	(1,0,1)
23.06	3.8573	4.5	(0,0,2)
24.52	3.6303	4.4	(1,-1,1)
26.66	3.3441	5.6	(1,1,1)
27.92	3.1953	2.5	(2,0,-1)
29.02	3.0773	31.0	(1,2,-1)
29.02	3.0773	31.0	(1,-2,0)
29.25	3.0533	18.7	(0,2,1)
30.26	2.9536	8.6	(1,2,0)
30.26	2.9536	8.6	(1,-2,-1)
30.28	2.9521	8.6	(2,0,0)
30.75	2.9074	100.0	(2,1,-1)
32.21	2.7788	68.1	(1,0,2)
32.21	2.7788	68.1	(1,0,-3)
32.30	2.7716	64.6	(1,2,-2)
32.35	2.7673	62.2	(0,2,-2)
32.35	2.7673	58.0	(2,1,-2)
33.35	2.6864	36.7	(1,-1,2)

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Energy Properties

Formation Energy/atom

-0.73650

eV/atom

Energy/atom

-36.40930

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.4093

eV/atom

Volume/atom

24.87

Å³

c/a Ratio

1.3150

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0080

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.052%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4496

smaller = more stable mixing

VEC

11.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfopg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296572

Reference Citation

The crystal structure and related material properties of Er2Tm3IrRh were obtained from the Materials Project database (MP-ID: mp-3296572, 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_Er2Tm3IrRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39068739
_cell_length_b   7.06141649
_cell_length_c   8.40384584
_cell_angle_alpha   96.48243892
_cell_angle_beta   112.34755350
_cell_angle_gamma   89.99999629
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2Tm3IrRh
_chemical_formula_sum   'Er4 Tm6 Ir2 Rh2'
_cell_volume   348.13666564
_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
  Er  Er0  1  0.97652718  0.91722618  0.18813079  1.0
  Er  Er1  1  0.78839638  0.58277382  0.81186921  1.0
  Er  Er2  1  0.02564291  0.08231857  0.81404582  1.0
  Er  Er3  1  0.21159909  0.41768143  0.18595418  1.0
  Tm  Tm4  1  0.65129286  0.81633236  0.43783297  1.0
  Tm  Tm5  1  0.21345889  0.68366764  0.56216703  1.0
  Tm  Tm6  1  0.34951918  0.18467408  0.56097607  1.0
  Tm  Tm7  1  0.78854312  0.31532592  0.43902393  1.0
  Tm  Tm8  1  0.42818875  0.75000000  1.00000000  1.0
  Tm  Tm9  1  0.56839265  0.25000000  0.00000000  1.0
  Ir  Ir10  1  0.17429896  0.42792857  0.77962035  1.0
  Ir  Ir11  1  0.39467761  0.07207143  0.22037965  1.0
  Rh  Rh12  1  0.82405616  0.57074724  0.21864990  1.0
  Rh  Rh13  1  0.60540626  0.92925276  0.78135010  1.0

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