ErTm9Ir4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296579 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

ErTm9Ir4

MP-ID

mp-3296579

Elements

Sites

Density

11.7599

g/cm³

Volume

346.87

Å³

Cell a

6.4194

Cell b

7.0828

Cell c

8.3257

α Angle

96.30

β Angle

112.65

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	7.6291	12.5	(0,0,1)
14.97	5.9180	6.5	(1,0,0)
14.97	5.9161	6.2	(1,0,-1)
20.04	4.4298	68.5	(1,1,0)
20.06	4.4271	67.4	(1,-1,-1)
23.32	3.8145	14.7	(0,0,2)
24.62	3.6154	11.3	(1,-1,1)
24.63	3.6152	11.3	(1,1,-2)
26.62	3.3481	3.4	(0,2,-1)
26.72	3.3366	1.0	(1,-1,-2)
28.93	3.0864	39.2	(1,2,-1)
28.94	3.0853	39.6	(1,-2,0)
29.20	3.0585	16.1	(0,2,1)
30.15	2.9643	10.6	(1,2,0)
30.16	2.9629	10.3	(1,-2,-1)
30.20	2.9590	8.1	(2,0,0)
30.21	2.9581	8.2	(2,0,-2)
30.61	2.9205	62.6	(2,1,-1)
30.62	2.9194	62.3	(2,-1,-1)
32.28	2.7731	42.3	(2,1,-2)
32.28	2.7729	42.7	(2,-1,0)
32.34	2.7680	43.1	(1,2,-2)
32.35	2.7677	43.5	(1,-2,1)
32.48	2.7565	82.3	(1,0,2)

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Energy Properties

Formation Energy/atom

-0.80402

eV/atom

Energy/atom

-40.76489

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.7649

eV/atom

Volume/atom

24.78

Å³

c/a Ratio

1.2970

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 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

0.8305

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.9045

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

0.4296

smaller = more stable mixing

VEC

11.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7559

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.613

Family

Tm-rich Multi-Component

Matrix Element

Tm · 0.643

Related Tasks

Related computation task IDs (1)

aaahfopn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296579

Reference Citation

The crystal structure and related material properties of ErTm9Ir4 were obtained from the Materials Project database (MP-ID: mp-3296579, 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_ErTm9Ir4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41937014
_cell_length_b   7.08280389
_cell_length_c   8.32565926
_cell_angle_alpha   96.29526263
_cell_angle_beta   112.65393509
_cell_angle_gamma   89.97368627
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErTm9Ir4
_chemical_formula_sum   'Er1 Tm9 Ir4'
_cell_volume   346.87173372
_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  0.97196408  0.91824216  0.18386892  1.0
  Tm  Tm1  1  0.78857665  0.58198726  0.81670523  1.0
  Tm  Tm2  1  0.02788905  0.08196200  0.81623406  1.0
  Tm  Tm3  1  0.21118657  0.41789843  0.18284009  1.0
  Tm  Tm4  1  0.65343718  0.81791928  0.44056337  1.0
  Tm  Tm5  1  0.21354654  0.68145108  0.55972858  1.0
  Tm  Tm6  1  0.34645599  0.18228140  0.55977176  1.0
  Tm  Tm7  1  0.78635472  0.31824987  0.44047245  1.0
  Tm  Tm8  1  0.43078710  0.74993321  0.99997704  1.0
  Tm  Tm9  1  0.56913516  0.25019678  0.99980054  1.0
  Ir  Ir10  1  0.82779479  0.57164390  0.21814832  1.0
  Ir  Ir11  1  0.60954063  0.92786571  0.78155803  1.0
  Ir  Ir12  1  0.17212182  0.42800356  0.78225851  1.0
  Ir  Ir13  1  0.39121070  0.07236537  0.21807110  1.0

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