LiPa
Traditional Materials TRAMP-ID: mp-1185271 · Space group: P-6m2 (#187)
Basic Information
Formula
LiPa
MP-ID
mp-1185271
Elements
2
Sites
2
Density
8.7114
g/cm³
Volume
45.36
ų
Cell a
3.0380
Å
Cell b
3.0380
Å
Cell c
5.6751
Å
α Angle
89.96
°
β Angle
90.04
°
γ Angle
119.99
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 15.61 | 5.6751 | 100.0 | (0,0,0,1) |
| 31.53 | 2.8375 | 20.9 | (0,0,0,2) |
| 34.08 | 2.6311 | 15.9 | (0,1,-1,0) |
| 34.08 | 2.6311 | 15.9 | (1,0,-1,0) |
| 34.08 | 2.6309 | 15.9 | (1,-1,0,0) |
| 37.68 | 2.3876 | 12.8 | (1,-1,0,-1) |
| 37.68 | 2.3874 | 12.8 | (0,1,-1,1) |
| 37.68 | 2.3874 | 12.8 | (1,0,-1,-1) |
| 37.69 | 2.3867 | 12.8 | (1,0,-1,1) |
| 37.69 | 2.3867 | 12.8 | (0,1,-1,-1) |
| 37.70 | 2.3862 | 12.8 | (1,-1,0,1) |
| 47.09 | 1.9300 | 6.6 | (1,-1,0,-2) |
| 47.09 | 1.9297 | 6.6 | (0,1,-1,2) |
| 47.09 | 1.9297 | 6.6 | (1,0,-1,-2) |
| 47.11 | 1.9290 | 6.6 | (1,0,-1,2) |
| 47.11 | 1.9290 | 6.6 | (0,1,-1,-2) |
| 47.13 | 1.9285 | 6.6 | (1,-1,0,2) |
| 48.10 | 1.8917 | 6.1 | (0,0,0,3) |
| 60.23 | 1.5364 | 3.4 | (1,-1,0,-3) |
| 60.24 | 1.5362 | 3.4 | (0,1,-1,3) |
| 60.24 | 1.5362 | 3.4 | (1,0,-1,-3) |
| 60.27 | 1.5357 | 3.4 | (1,0,-1,3) |
| 60.27 | 1.5356 | 3.4 | (0,1,-1,-3) |
| 60.28 | 1.5353 | 3.4 | (1,-1,0,3) |
Energy Properties
Formation Energy/atom
0.27913
eV/atom
Energy/atom
-39.34224
eV/atom
Energy above Hull
0.2791
eV/atom
Uncorrected Energy
-5.4327
eV/atom
Volume/atom
22.68
ų
c/a Ratio
1.8681
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
Li · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.358
Family
Binary Alloy
Matrix Element
Li · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1185271
Reference Citation
The crystal structure and related material properties of LiPa were obtained from the Materials Project database (MP-ID: mp-1185271, 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_LiPa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03796117
_cell_length_b 3.03797291
_cell_length_c 5.67508443
_cell_angle_alpha 89.96160381
_cell_angle_beta 90.03794133
_cell_angle_gamma 119.99323535
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPa
_chemical_formula_sum 'Li1 Pa1'
_cell_volume 45.36266332
_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 0.66668000 0.33332200 0.74998500 1.0
Pa Pa1 1 0.33332100 0.66667900 0.25001600 1.0
