Er2Tm3Ir2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296591 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Er2Tm3Ir2

MP-ID

mp-3296591

Elements

Sites

Density

11.6799

g/cm³

Volume

348.53

Å³

Cell a

6.4220

Cell b

7.0985

Cell c

8.3445

α Angle

96.40

β Angle

112.63

γ Angle

90.00

Space Group

C2/c

Point Group

2/m

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
11.57	7.6455	6.7	(0,0,1)
14.96	5.9210	9.2	(1,0,-1)
19.12	4.6413	1.4	(1,1,-1)
20.03	4.4322	83.5	(1,-1,-1)
23.27	3.8228	9.4	(0,0,2)
24.57	3.6238	7.1	(1,1,-2)
24.57	3.6238	7.1	(1,-1,1)
26.55	3.3577	2.2	(0,2,-1)
26.68	3.3407	1.3	(1,-1,-2)
28.88	3.0920	47.7	(1,2,-1)
29.16	3.0623	9.5	(0,2,1)
30.12	2.9674	12.9	(1,2,0)
30.19	2.9605	9.6	(2,0,-2)
30.60	2.9219	76.4	(2,1,-1)
32.25	2.7762	52.6	(2,1,-2)
32.26	2.7752	53.3	(1,2,-2)
32.41	2.7624	53.9	(0,2,-2)
32.43	2.7611	100.0	(1,0,-3)
33.37	2.6849	64.7	(2,-1,-2)
33.54	2.6717	30.8	(1,1,-3)
35.22	2.5485	31.7	(0,0,3)
35.54	2.5258	62.1	(1,-2,-2)
36.21	2.4806	70.9	(1,-1,-3)
36.55	2.4587	77.0	(2,0,-3)

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Energy Properties

Formation Energy/atom

-0.79739

eV/atom

Energy/atom

-40.50206

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.5021

eV/atom

Volume/atom

24.90

Å³

c/a Ratio

1.2994

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0077

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

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.752%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4310

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

0.9821

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Tm-rich Multi-Component

Matrix Element

Tm · 0.429

Related Tasks

Related computation task IDs (1)

aaahfopz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296591

Reference Citation

The crystal structure and related material properties of Er2Tm3Ir2 were obtained from the Materials Project database (MP-ID: mp-3296591, 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_Er2Tm3Ir2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42197542
_cell_length_b   7.09852599
_cell_length_c   8.34444569
_cell_angle_alpha   96.40099883
_cell_angle_beta   112.63166314
_cell_angle_gamma   89.99999840
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2Tm3Ir2
_chemical_formula_sum   'Er4 Tm6 Ir4'
_cell_volume   348.53268718
_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  0.97218571  0.91821582  0.18444564  1.0
  Er  Er1  1  0.78774007  0.58178418  0.81555436  1.0
  Er  Er2  1  0.02781429  0.08178418  0.81555436  1.0
  Er  Er3  1  0.21225993  0.41821582  0.18444564  1.0
  Tm  Tm4  1  0.65269289  0.81790048  0.44006384  1.0
  Tm  Tm5  1  0.21262905  0.68209952  0.55993616  1.0
  Tm  Tm6  1  0.34730711  0.18209952  0.55993616  1.0
  Tm  Tm7  1  0.78737095  0.31790048  0.44006384  1.0
  Tm  Tm8  1  0.43060515  0.75000000  0.00000000  1.0
  Tm  Tm9  1  0.56939485  0.25000000  1.00000000  1.0
  Ir  Ir10  1  0.82654682  0.57222043  0.21875939  1.0
  Ir  Ir11  1  0.60778743  0.92777957  0.78124061  1.0
  Ir  Ir12  1  0.17345418  0.42777957  0.78124061  1.0
  Ir  Ir13  1  0.39221257  0.07222043  0.21875939  1.0

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