Navigation

HEAS Data Platform · Materials Science Database

LaYbZnIr2

High-Entropy Materials HEA

MP-ID: mp-3251757 · Space group: Imm2 (#44)

Basic Information

Formula
LaYbZnIr2
MP-ID
mp-3251757
Elements
4
Sites
5
Density
12.2334
g/cm³
Volume
103.40
ų
Cell a
5.5713
Å
Cell b
5.5713
Å
Cell c
5.5713
Å
α Angle
136.02
°
β Angle
117.33
°
γ Angle
79.71
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.49 4.7975 8.5 (1,0,0)
20.77 4.2770 21.0 (1,1,-1)
23.73 3.7499 40.2 (1,0,-1)
26.32 3.3859 22.3 (1,-1,0)
33.76 2.6547 100.0 (2,0,-1)
35.08 2.5584 19.9 (2,1,-1)
37.49 2.3988 39.4 (2,0,0)
37.49 2.3988 39.4 (0,2,-2)
38.23 2.3541 36.2 (2,1,-2)
38.23 2.3541 36.2 (1,2,-1)
39.30 2.2927 62.6 (2,-1,0)
39.30 2.2927 62.6 (1,0,1)
42.26 2.1385 30.6 (2,2,-2)
43.38 2.0861 49.5 (1,-1,-1)
48.30 1.8841 2.4 (2,-1,1)
48.56 1.8750 4.6 (2,0,-2)
49.92 1.8271 2.4 (3,0,-1)
49.92 1.8271 7.1 (2,1,0)
52.18 1.7528 7.5 (2,-2,1)
52.18 1.7528 7.5 (1,-1,2)
53.24 1.7206 3.3 (3,1,-1)
56.05 1.6408 6.8 (3,2,-2)
56.76 1.6219 5.1 (3,-1,0)
56.96 1.6168 9.7 (3,0,-2)
Get direct link

Energy Properties

Formation Energy/atom
-0.82072
eV/atom
Energy/atom
-36.80141
eV/atom
Energy above Hull
0.0304
eV/atom
Uncorrected Energy
-36.8014
eV/atom
Volume/atom
20.68
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 · 0.400
Element Family
5d-TM
Solute Fraction
0.600
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3322
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0757
J/mol·K
Ω Parameter
0.9335
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.205%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4919
smaller = more stable mixing
VEC
9.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-20.077
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3251757
Reference Citation

The crystal structure and related material properties of LaYbZnIr2 were obtained from the Materials Project database (MP-ID: mp-3251757, 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_LaYbZnIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57128263
_cell_length_b   5.57128222
_cell_length_c   5.57128218
_cell_angle_alpha   136.02060227
_cell_angle_beta   117.32838340
_cell_angle_gamma   79.70716202
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaYbZnIr2
_chemical_formula_sum   'La1 Yb1 Zn1 Ir2'
_cell_volume   103.40416904
_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
  La  La0  1  0.70358290  0.20358290  0.50000000  1.0
  Yb  Yb1  1  0.29485849  0.79485949  0.50000100  1.0
  Zn  Zn2  1  0.00812068  0.00812068  0.00000000  1.0
  Ir  Ir3  1  0.72523161  0.49671797  0.22851464  1.0
  Ir  Ir4  1  0.26820333  0.49671897  0.77148536  1.0
Get direct link