Li4Er4IrPt3

High-Entropy Materials HEA

MP-ID: mp-3293919 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Li4Er4IrPt3

MP-ID

mp-3293919

Elements

Sites

Density

10.8105

g/cm³

Volume

226.45

Å³

Cell a

3.9385

Cell b

6.9009

Cell c

8.3321

α Angle

89.73

β Angle

90.00

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
16.64	5.3268	29.2	(0,1,1)
16.72	5.3026	25.0	(0,1,-1)
21.33	4.1660	34.1	(0,0,2)
24.91	3.5738	44.2	(0,1,2)
25.02	3.5592	39.8	(0,1,-2)
25.82	3.4504	6.1	(0,2,0)
27.94	3.1931	7.0	(0,2,1)
28.04	3.1827	8.9	(0,2,-1)
28.18	3.1669	65.2	(1,1,1)
28.23	3.1618	66.7	(1,1,-1)
33.65	2.6634	4.1	(0,2,2)
33.81	2.6513	4.3	(0,2,-2)
33.87	2.6466	24.7	(1,1,2)
33.95	2.6407	24.5	(1,1,-2)
34.56	2.5953	27.2	(1,2,0)
34.76	2.5806	24.4	(0,1,3)
34.88	2.5724	20.6	(0,1,-3)
36.22	2.4803	100.0	(1,2,1)
36.29	2.4754	98.8	(1,2,-1)
39.71	2.2697	29.2	(1,0,3)
40.90	2.2063	3.2	(1,2,2)
41.04	2.1994	4.1	(1,2,-2)
41.85	2.1585	38.2	(1,1,3)
41.95	2.1537	43.8	(1,1,-3)

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Energy Properties

Formation Energy/atom

-0.90095

eV/atom

Energy/atom

-30.24020

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.2402

eV/atom

Volume/atom

18.87

Å³

c/a Ratio

2.1156

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

0.3835

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.788%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5528

smaller = more stable mixing

VEC

7.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.552

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkrf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293919

Reference Citation

The crystal structure and related material properties of Li4Er4IrPt3 were obtained from the Materials Project database (MP-ID: mp-3293919, 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_Li4Er4IrPt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93846734
_cell_length_b   6.90087167
_cell_length_c   8.33208649
_cell_angle_alpha   89.73450135
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Er4IrPt3
_chemical_formula_sum   'Li4 Er4 Ir1 Pt3'
_cell_volume   226.45416141
_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
  Li  Li0  1  0.25000000  0.87787918  0.94195088  1.0
  Li  Li1  1  0.75000000  0.12174940  0.05777822  1.0
  Li  Li2  1  0.75000000  0.62203030  0.44801571  1.0
  Li  Li3  1  0.25000000  0.37779428  0.55332028  1.0
  Er  Er4  1  0.25000000  0.44910515  0.17601176  1.0
  Er  Er5  1  0.75000000  0.55641204  0.81699435  1.0
  Er  Er6  1  0.75000000  0.04387876  0.67679399  1.0
  Er  Er7  1  0.25000000  0.94458042  0.32833205  1.0
  Ir  Ir8  1  0.25000000  0.76110114  0.63093523  1.0
  Pt  Pt9  1  0.75000000  0.24318817  0.36843361  1.0
  Pt  Pt10  1  0.75000000  0.74277365  0.12976354  1.0
  Pt  Pt11  1  0.25000000  0.25950452  0.87167340  1.0

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