Er17Lu3(Bi2Ir)4

High-Entropy Materials HEA

MP-ID: mp-3295191 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Er17Lu3(Bi2Ir)4

MP-ID

mp-3295191

Elements

Sites

Density

11.1058

g/cm³

Volume

868.56

Å³

Cell a

7.9571

Cell b

8.8136

Cell c

12.3850

α Angle

89.92

β Angle

90.06

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
13.22	6.6976	2.6	(1,0,-1)
13.23	6.6913	2.4	(1,0,1)
14.30	6.1925	6.3	(0,0,2)
15.00	5.9076	5.0	(1,1,0)
15.00	5.9047	4.5	(1,-1,0)
18.14	4.8894	1.3	(1,0,-2)
18.16	4.8845	1.4	(1,0,2)
20.77	4.2771	1.1	(1,-1,-2)
20.78	4.2749	1.2	(1,1,2)
20.78	4.2741	1.6	(1,1,-2)
20.80	4.2697	1.4	(1,-1,2)
22.35	3.9785	21.2	(2,0,0)
23.48	3.7890	1.9	(2,0,-1)
23.49	3.7867	1.9	(2,0,1)
24.17	3.6823	4.5	(1,2,1)
24.17	3.6820	4.4	(1,-2,-1)
24.18	3.6808	4.4	(1,2,-1)
24.20	3.6784	4.4	(1,-2,1)
24.28	3.6660	18.3	(1,0,-3)
24.30	3.6629	18.2	(1,0,3)
24.78	3.5929	4.0	(0,2,2)
24.81	3.5880	3.7	(0,2,-2)
27.23	3.2748	7.6	(1,-2,-2)
27.24	3.2743	7.5	(1,2,2)

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Energy Properties

Formation Energy/atom

-0.88977

eV/atom

Energy/atom

-43.65313

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.6531

eV/atom

Volume/atom

27.14

Å³

c/a Ratio

1.5565

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.2931

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003790

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.531

Element Family

Lanthanide

Solute Fraction

0.469

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1644

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6812

J/mol·K

Ω Parameter

6.3814

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.882%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4079

smaller = more stable mixing

VEC

8.938

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.452

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8400

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmod

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295191

Reference Citation

The crystal structure and related material properties of Er17Lu3(Bi2Ir)4 were obtained from the Materials Project database (MP-ID: mp-3295191, 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_Er17Lu3(Bi2Ir)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.95705803
_cell_length_b   8.81360099
_cell_length_c   12.38498290
_cell_angle_alpha   89.91803592
_cell_angle_beta   90.05962447
_cell_angle_gamma   89.97251973
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er17Lu3(Bi2Ir)4
_chemical_formula_sum   'Er17 Lu3 Bi8 Ir4'
_cell_volume   868.56153404
_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  0.66307376  0.74959681  0.70678648  1.0
  Er  Er1  1  0.33705251  0.25001248  0.29367131  1.0
  Er  Er2  1  0.16265533  0.25056323  0.79346043  1.0
  Er  Er3  1  0.83754157  0.74944140  0.20605369  1.0
  Er  Er4  1  0.12485289  0.74841631  0.80929962  1.0
  Er  Er5  1  0.87493089  0.25145596  0.19035598  1.0
  Er  Er6  1  0.62413102  0.25023687  0.69098471  1.0
  Er  Er7  1  0.37430202  0.74955879  0.30933145  1.0
  Er  Er8  1  0.55871043  0.74780284  0.99854558  1.0
  Er  Er9  1  0.44095147  0.25203048  0.00153520  1.0
  Er  Er10  1  0.05957309  0.25119202  0.50140011  1.0
  Er  Er11  1  0.94242897  0.74922650  0.49881157  1.0
  Er  Er12  1  0.17339876  0.95693028  0.06634464  1.0
  Er  Er13  1  0.67265736  0.45655494  0.43318734  1.0
  Er  Er14  1  0.82649577  0.04299759  0.93345889  1.0
  Er  Er15  1  0.67334672  0.04323788  0.43351712  1.0
  Er  Er16  1  0.32684702  0.95647252  0.56689396  1.0
  Lu  Lu17  1  0.83050327  0.45575059  0.93311580  1.0
  Lu  Lu18  1  0.16939540  0.54411163  0.06657765  1.0
  Lu  Lu19  1  0.33036428  0.54401401  0.56695005  1.0
  Bi  Bi20  1  0.93645677  0.00913053  0.67248494  1.0
  Bi  Bi21  1  0.06308253  0.99098756  0.32736080  1.0
  Bi  Bi22  1  0.43598676  0.99065171  0.82811964  1.0
  Bi  Bi23  1  0.06316631  0.50927819  0.32689151  1.0
  Bi  Bi24  1  0.56353059  0.00899358  0.17214768  1.0
  Bi  Bi25  1  0.93717816  0.49076932  0.67235474  1.0
  Bi  Bi26  1  0.56139002  0.49130962  0.17296271  1.0
  Bi  Bi27  1  0.43800737  0.50880620  0.82705612  1.0
  Ir  Ir28  1  0.92664334  0.74822710  0.99071324  1.0
  Ir  Ir29  1  0.07312487  0.25171588  0.00895555  1.0
  Ir  Ir30  1  0.42571595  0.25102825  0.50942434  1.0
  Ir  Ir31  1  0.57250380  0.74949697  0.49124815  1.0

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