Navigation

HEAS Data Platform · Materials Science Database

LiErB4Ir5

High-Entropy Materials HEA

MP-ID: mp-3253749 · Space group: Fmm2 (#42)

Basic Information

Formula
LiErB4Ir5
MP-ID
mp-3253749
Elements
4
Sites
11
Density
13.3098
g/cm³
Volume
147.03
ų
Cell a
7.3890
Å
Cell b
6.2496
Å
Cell c
5.5152
Å
α Angle
77.54
°
β Angle
55.68
°
γ Angle
46.79
°
Space Group
Fmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.76 5.6230 19.8 (1,1,0)
18.51 4.7936 41.2 (1,0,1)
20.33 4.3688 15.0 (1,0,0)
24.40 3.6480 8.8 (2,1,1)
24.40 3.6480 8.8 (0,1,-1)
30.40 2.9406 7.3 (2,1,0)
30.40 2.9406 21.8 (1,1,-1)
31.83 2.8115 36.1 (2,2,0)
32.84 2.7274 7.9 (0,1,1)
33.46 2.6781 3.3 (2,0,1)
36.62 2.4540 6.0 (1,0,-1)
37.07 2.4252 45.9 (3,2,1)
37.52 2.3968 50.4 (2,0,2)
37.96 2.3706 100.0 (1,1,2)
40.62 2.2212 16.7 (3,1,1)
40.93 2.2049 4.0 (3,1,2)
41.33 2.1844 7.6 (2,0,0)
44.59 2.0321 10.9 (3,2,0)
46.38 1.9576 27.2 (2,1,-1)
48.57 1.8743 1.6 (3,3,0)
50.01 1.8240 23.9 (4,2,2)
50.35 1.8123 22.8 (3,1,0)
50.35 1.8123 22.8 (3,3,2)
50.71 1.8004 3.2 (2,1,3)
Get direct link

Energy Properties

Formation Energy/atom
-0.65495
eV/atom
Energy/atom
-30.42716
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.4272
eV/atom
Volume/atom
13.37
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.455
Element Family
5d-TM
Solute Fraction
0.545
Interstitial Fraction
0.364

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1622
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6627
J/mol·K
Ω Parameter
0.7636
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
22.667%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4033
smaller = more stable mixing
VEC
6.364
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-29.157
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8384
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3253749
Reference Citation

The crystal structure and related material properties of LiErB4Ir5 were obtained from the Materials Project database (MP-ID: mp-3253749, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_LiErB4Ir5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.38899396
_cell_length_b   6.24958612
_cell_length_c   5.51523017
_cell_angle_alpha   77.53624365
_cell_angle_beta   55.67613868
_cell_angle_gamma   46.78761473
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiErB4Ir5
_chemical_formula_sum   'Li1 Er1 B4 Ir5'
_cell_volume   147.03447328
_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  0.65591057  0.65590957  0.34408943  1.0
  Er  Er1  1  0.37418274  0.37418174  0.62581726  1.0
  B  B2  1  0.28406909  0.97759303  0.02240597  1.0
  B  B3  1  0.01493444  0.70694374  0.29305426  1.0
  B  B4  1  0.97759403  0.28406709  0.71593091  1.0
  B  B5  1  0.70694574  0.01493344  0.98506556  1.0
  Ir  Ir6  1  0.99647426  0.99647426  0.00352574  1.0
  Ir  Ir7  1  0.49902362  0.49902462  0.00097538  1.0
  Ir  Ir8  1  0.24592195  0.24592295  0.25407805  1.0
  Ir  Ir9  1  0.99902462  0.99902462  0.50097638  1.0
  Ir  Ir10  1  0.74592295  0.74592195  0.75407805  1.0
Get direct link