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LiTm(NiRh)2

High-Entropy Materials HEA

MP-ID: mp-3240983 · Space group: Imm2 (#44)

Basic Information

Formula
LiTm(NiRh)2
MP-ID
mp-3240983
Elements
4
Sites
6
Density
9.4215
g/cm³
Volume
87.96
ų
Cell a
4.8212
Å
Cell b
4.9845
Å
Cell c
4.9845
Å
α Angle
63.11
°
β Angle
61.08
°
γ Angle
61.08
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
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
21.25 4.1819 51.6 (0,1,0)
22.40 3.9695 86.7 (1,0,0)
25.15 3.5407 38.2 (1,0,1)
25.15 3.5407 38.2 (1,1,0)
25.47 3.4972 46.7 (0,1,1)
34.38 2.6085 5.5 (0,1,-1)
36.10 2.4882 50.5 (1,1,2)
36.10 2.4882 16.8 (1,2,1)
37.30 2.4106 33.2 (2,1,1)
41.42 2.1799 95.1 (1,0,2)
41.42 2.1799 95.1 (1,1,-1)
42.47 2.1286 26.6 (0,1,2)
42.47 2.1286 26.6 (0,2,1)
43.10 2.0989 86.9 (1,-1,-1)
43.27 2.0909 100.0 (0,2,0)
43.32 2.0884 52.4 (2,1,2)
43.32 2.0884 52.4 (2,1,0)
45.71 1.9848 79.0 (2,0,0)
51.63 1.7704 5.4 (2,0,2)
51.63 1.7704 5.4 (2,2,0)
52.32 1.7486 5.2 (0,2,2)
54.36 1.6876 2.3 (0,1,-2)
54.36 1.6876 2.3 (0,2,-1)
56.23 1.6358 4.0 (1,-1,2)
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Energy Properties

Formation Energy/atom
-0.44603
eV/atom
Energy/atom
-18.73664
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.7366
eV/atom
Volume/atom
14.66
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
0.0100
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000110
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
0.8415
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.836%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4923
smaller = more stable mixing
VEC
8.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-22.337
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3240983
Reference Citation

The crystal structure and related material properties of LiTm(NiRh)2 were obtained from the Materials Project database (MP-ID: mp-3240983, database version v2026.09.28).

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_LiTm(NiRh)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82114942
_cell_length_b   4.98453861
_cell_length_c   4.98453979
_cell_angle_alpha   63.10984687
_cell_angle_beta   61.07852924
_cell_angle_gamma   61.07854090
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTm(NiRh)2
_chemical_formula_sum   'Li1 Tm1 Ni2 Rh2'
_cell_volume   87.96145510
_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  0.00767237  0.99232763  0.99232763  1.0
  Tm  Tm1  1  0.25184144  0.24815856  0.24815856  1.0
  Ni  Ni2  1  0.12186720  0.62865668  0.62865668  1.0
  Ni  Ni3  1  0.62081945  0.62865668  0.62865668  1.0
  Rh  Rh4  1  0.62390027  0.62699016  0.12521030  1.0
  Rh  Rh5  1  0.62390027  0.12521030  0.62699016  1.0
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