Ho4Er5TmIr4

High-Entropy Materials HEA

MP-ID: mp-3295122 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Ho4Er5TmIr4

MP-ID

mp-3295122

Elements

Sites

Density

11.4641

g/cm³

Volume

352.53

Å³

Cell a

6.4456

Cell b

7.1113

Cell c

8.3908

α Angle

96.37

β Angle

112.59

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
11.51	7.6910	9.5	(0,0,1)
14.90	5.9448	13.4	(1,0,0)
19.07	4.6551	2.0	(1,1,-1)
19.97	4.4467	55.0	(1,1,0)
19.97	4.4467	55.0	(1,-1,-1)
23.13	3.8455	13.3	(0,0,2)
24.46	3.6386	19.4	(1,-1,1)
26.49	3.3651	2.9	(0,2,-1)
28.81	3.0990	60.6	(1,2,-1)
29.07	3.0713	11.8	(0,2,1)
30.04	2.9751	17.1	(1,2,0)
30.06	2.9724	6.0	(2,0,0)
30.06	2.9724	6.0	(2,0,-2)
30.49	2.9318	97.1	(2,1,-1)
32.13	2.7862	68.9	(2,-1,0)
32.16	2.7833	68.4	(1,-2,1)
32.24	2.7764	65.0	(1,0,2)
32.24	2.7764	65.0	(1,0,-3)
32.30	2.7717	68.8	(0,2,-2)
33.24	2.6951	85.3	(2,1,0)
33.37	2.6848	40.5	(1,-1,2)
35.00	2.5637	40.4	(0,0,3)
35.41	2.5348	39.8	(1,2,1)
35.41	2.5348	39.8	(1,-2,-2)

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Energy Properties

Formation Energy/atom

-0.78175

eV/atom

Energy/atom

-39.76111

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.7611

eV/atom

Volume/atom

25.18

Å³

c/a Ratio

1.3018

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0023

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

Er · 0.357

Element Family

Lanthanide

Solute Fraction

0.643

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2721

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5762

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

0.4351

smaller = more stable mixing

VEC

10.929

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9176

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmlm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295122

Reference Citation

The crystal structure and related material properties of Ho4Er5TmIr4 were obtained from the Materials Project database (MP-ID: mp-3295122, 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_Ho4Er5TmIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44560487
_cell_length_b   7.11133436
_cell_length_c   8.39077642
_cell_angle_alpha   96.37043954
_cell_angle_beta   112.58716943
_cell_angle_gamma   89.99999692
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho4Er5TmIr4
_chemical_formula_sum   'Ho4 Er5 Tm1 Ir4'
_cell_volume   352.53248291
_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
  Ho  Ho0  1  0.97249246  0.91853383  0.18488997  1.0
  Ho  Ho1  1  0.78760149  0.58146617  0.81511003  1.0
  Ho  Ho2  1  0.02715732  0.08192566  0.81525376  1.0
  Ho  Ho3  1  0.21190356  0.41807434  0.18474624  1.0
  Er  Er4  1  0.65226808  0.81779441  0.43919654  1.0
  Er  Er5  1  0.21307154  0.68220559  0.56080346  1.0
  Er  Er6  1  0.34826273  0.18230929  0.56113131  1.0
  Er  Er7  1  0.78713142  0.31769071  0.43886869  1.0
  Er  Er8  1  0.43126207  0.75000000  1.00000000  1.0
  Tm  Tm9  1  0.56834265  0.25000000  0.00000000  1.0
  Ir  Ir10  1  0.82594000  0.57186821  0.21851998  1.0
  Ir  Ir11  1  0.60742102  0.92813179  0.78148002  1.0
  Ir  Ir12  1  0.17428074  0.42767194  0.78141282  1.0
  Ir  Ir13  1  0.39286592  0.07232806  0.21858718  1.0

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