Basic Information
Formula
Li5H9Pt2
MP-ID
mp-643656
Elements
3
Sites
32
Density
4.9669
g/cm³
Volume
290.15
ų
Cell a
7.2243
Å
Cell b
7.2243
Å
Cell c
7.2242
Å
α Angle
110.00
°
β Angle
110.01
°
γ Angle
108.41
°
Space Group
I4/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.12 | 5.8598 | 20.1 | (1,-1,0) |
| 15.12 | 5.8595 | 20.1 | (0,0,1) |
| 21.03 | 4.2253 | 100.0 | (1,1,-1) |
| 21.45 | 4.1435 | 16.2 | (1,-1,-1) |
| 21.45 | 4.1434 | 16.2 | (1,-1,1) |
| 26.00 | 3.4272 | 4.9 | (1,1,-2) |
| 26.00 | 3.4272 | 4.9 | (0,2,-1) |
| 26.00 | 3.4272 | 4.9 | (2,0,-1) |
| 26.00 | 3.4271 | 4.9 | (1,1,0) |
| 26.26 | 3.3940 | 33.7 | (2,-1,-1) |
| 26.26 | 3.3940 | 33.7 | (1,-2,1) |
| 26.26 | 3.3940 | 33.7 | (1,-2,0) |
| 26.26 | 3.3940 | 33.7 | (2,-1,0) |
| 26.26 | 3.3940 | 33.7 | (1,0,-2) |
| 26.26 | 3.3939 | 33.7 | (0,1,-2) |
| 26.26 | 3.3939 | 33.7 | (0,1,1) |
| 26.26 | 3.3938 | 33.7 | (1,0,1) |
| 30.21 | 2.9584 | 6.0 | (2,0,-2) |
| 30.21 | 2.9584 | 6.0 | (0,2,-2) |
| 30.21 | 2.9583 | 6.0 | (0,2,0) |
| 30.21 | 2.9583 | 6.0 | (2,0,0) |
| 30.51 | 2.9299 | 1.1 | (2,-2,0) |
| 30.51 | 2.9298 | 1.1 | (0,0,2) |
| 34.22 | 2.6206 | 10.0 | (2,-2,-1) |
Energy Properties
Formation Energy/atom
-0.49294
eV/atom
Energy/atom
-9.61825
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.6183
eV/atom
Volume/atom
9.07
ų
c/a Ratio
1.0000
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
H · 0.563
Element Family
Alkali-AlkEarth
Solute Fraction
0.438
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9471
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.8738
J/mol·K
Ω Parameter
0.2181
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
77.634%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5728
smaller = more stable mixing
VEC
2.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.613
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8620
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-643656
Reference Citation
The crystal structure and related material properties of Li5H9Pt2 were obtained from the Materials Project database (MP-ID: mp-643656, 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
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Raw CIF Data
# generated using pymatgen
data_Li5H9Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22427646
_cell_length_b 7.22429302
_cell_length_c 7.22419078
_cell_angle_alpha 110.00403273
_cell_angle_beta 110.00542818
_cell_angle_gamma 108.41249846
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5H9Pt2
_chemical_formula_sum 'Li10 H18 Pt4'
_cell_volume 290.15433082
_cell_formula_units_Z 2
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 0.69257626 0.19257989 0.20235163 1.0
Li Li1 1 0.99023211 0.49022525 0.79765974 1.0
Li Li2 1 0.19256670 0.99022710 0.49998646 1.0
Li Li3 1 0.49022915 0.69257292 0.49999066 1.0
Li Li4 1 0.30742408 0.80742047 0.79764808 1.0
Li Li5 1 0.00976804 0.50977461 0.20234031 1.0
Li Li6 1 0.80743358 0.00977331 0.50001393 1.0
Li Li7 1 0.50977068 0.30742719 0.50000956 1.0
Li Li8 1 0.50000033 0.50000016 0.00000028 1.0
Li Li9 1 0.00000013 0.00000019 0.00000015 1.0
H H10 1 0.43870567 0.13692929 0.84697510 1.0
H H11 1 0.28995431 0.59173422 0.15302181 1.0
H H12 1 0.93869190 0.09171366 0.30175685 1.0
H H13 1 0.78994810 0.63693023 0.69825292 1.0
H H14 1 0.59174229 0.43871655 0.30178637 1.0
H H15 1 0.13693254 0.28996062 0.69819128 1.0
H H16 1 0.63693034 0.93871239 0.84697485 1.0
H H17 1 0.09173196 0.78995434 0.15302209 1.0
H H18 1 0.56129417 0.86307083 0.15302487 1.0
H H19 1 0.71004555 0.40826573 0.84697810 1.0
H H20 1 0.06130722 0.90828615 0.69824279 1.0
H H21 1 0.21005158 0.36306989 0.30174776 1.0
H H22 1 0.40825704 0.56128317 0.69821357 1.0
H H23 1 0.86306695 0.71003907 0.30180902 1.0
H H24 1 0.36306963 0.06128766 0.15302522 1.0
H H25 1 0.90826782 0.21004572 0.84697791 1.0
H H26 1 0.49999996 -0.00000004 0.49999991 1.0
H H27 1 -0.00000005 0.50000020 0.50000002 1.0
Pt Pt28 1 0.65800026 0.15800059 0.81600438 1.0
Pt Pt29 1 0.34199949 0.84200004 0.18399587 1.0
Pt Pt30 1 0.15800565 0.34201305 0.50008353 1.0
Pt Pt31 1 0.84199358 0.65798654 0.49991499 1.0
