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Li2H2Pt

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-644136 · Space group: Immm (#71)

Basic Information

Formula
Li2H2Pt
MP-ID
mp-644136
Elements
3
Sites
5
Density
7.1665
g/cm³
Volume
48.89
ų
Cell a
5.4780
Å
Cell b
5.4780
Å
Cell c
5.4780
Å
α Angle
147.99
°
β Angle
145.72
°
γ Angle
47.60
°
Space Group
Immm
Point Group
mmm
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
17.70 5.0121 100.0 (1,1,-1)
29.06 3.0730 60.2 (1,0,0)
30.91 2.8927 51.4 (0,1,0)
35.83 2.5061 16.3 (2,2,-2)
38.79 2.3218 31.6 (2,1,-1)
40.24 2.2410 28.6 (1,2,-1)
40.91 2.2059 29.1 (0,0,1)
44.89 2.0190 38.4 (1,1,0)
53.83 1.7032 12.2 (3,2,-2)
54.96 1.6707 5.9 (3,3,-3)
54.97 1.6705 11.5 (2,3,-2)
55.50 1.6558 19.0 (2,2,-1)
57.06 1.6142 5.5 (1,-1,1)
60.23 1.5365 8.1 (2,0,0)
61.37 1.5106 4.4 (1,-1,-1)
64.42 1.4463 6.7 (0,2,0)
66.31 1.4096 11.8 (1,0,1)
69.23 1.3571 5.0 (3,1,-1)
69.32 1.3557 10.4 (0,1,1)
70.74 1.3318 11.1 (3,3,-2)
72.11 1.3098 10.6 (2,1,0)
72.16 1.3090 4.5 (4,3,-3)
73.13 1.2940 4.3 (3,4,-3)
73.15 1.2937 4.3 (1,3,-1)
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Energy Properties

Formation Energy/atom
-0.56746
eV/atom
Energy/atom
-13.20173
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.2017
eV/atom
Volume/atom
9.78
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
Li · 0.400
Element Family
Alkali-AlkEarth
Solute Fraction
0.600
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.1745
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
61.137%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6114
smaller = more stable mixing
VEC
2.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-29.928
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.415
Family
Li-rich Multi-Component
Matrix Element
Li · 0.400

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-644136
Reference Citation

The crystal structure and related material properties of Li2H2Pt were obtained from the Materials Project database (MP-ID: mp-644136, 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_Li2H2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47802013
_cell_length_b   5.47802013
_cell_length_c   5.47802013
_cell_angle_alpha   147.98603554
_cell_angle_beta   145.72432302
_cell_angle_gamma   47.60357094
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2H2Pt
_chemical_formula_sum   'Li2 H2 Pt1'
_cell_volume   48.88634181
_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  0.63831889  0.63831889  -0.00000000  1.0
  Li  Li1  1  0.36168111  0.36168111  0.00000000  1.0
  H  H2  1  0.83526629  0.83526629  -0.00000000  1.0
  H  H3  1  0.16473371  0.16473371  0.00000000  1.0
  Pt  Pt4  1  0.00000000  0.00000000  -0.00000000  1.0
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