Basic Information
Formula
LiHPd
MP-ID
mp-1018133
Elements
3
Sites
3
Density
6.2964
g/cm³
Volume
30.16
ų
Cell a
2.7795
Å
Cell b
2.7795
Å
Cell c
3.9043
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 15)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.78 | 3.9043 | 96.3 | (0,0,1) |
| 32.21 | 2.7795 | 74.0 | (1,0,0) |
| 39.81 | 2.2643 | 100.0 | (1,0,1) |
| 46.19 | 1.9654 | 33.9 | (1,1,0) |
| 46.52 | 1.9522 | 16.6 | (0,0,2) |
| 52.10 | 1.7555 | 39.0 | (1,1,1) |
| 57.71 | 1.5975 | 27.5 | (1,0,2) |
| 67.38 | 1.3897 | 10.6 | (2,0,0) |
| 67.64 | 1.3850 | 20.9 | (1,1,2) |
| 72.15 | 1.3093 | 14.3 | (2,0,1) |
| 72.65 | 1.3014 | 3.5 | (0,0,3) |
| 76.66 | 1.2430 | 11.8 | (2,1,0) |
| 81.22 | 1.1844 | 24.4 | (2,1,1) |
| 81.70 | 1.1786 | 12.0 | (1,0,3) |
| 85.83 | 1.1322 | 10.9 | (2,0,2) |
Energy Properties
Formation Energy/atom
-0.40822
eV/atom
Energy/atom
-10.00898
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.0090
eV/atom
Volume/atom
10.05
ų
c/a Ratio
1.4047
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
KVRH
82.256
GPa
GVRH
38.705
GPa
Young's Modulus E
100.372
GPa
Poisson Ratio ν
0.297
Pugh Ratio K/G
2.125
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
2.206
Lame λ
56.453
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.1694
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.138%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5751
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-41.250
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018133
Reference Citation
The crystal structure and related material properties of LiHPd were obtained from the Materials Project database (MP-ID: mp-1018133, 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_LiHPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.77946670
_cell_length_b 2.77946670
_cell_length_c 3.90431543
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHPd
_chemical_formula_sum 'Li1 H1 Pd1'
_cell_volume 30.16253561
_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 0.50000000 0.50000000 0.50000000 1.0
H H1 1 0.50000000 0.50000000 -0.00000000 1.0
Pd Pd2 1 -0.00000000 -0.00000000 -0.00000000 1.0
