LiP3
Traditional Materials TRAMP-ID: mp-1025406 · Space group: P6_3/mmc (#194)
Basic Information
Formula
LiP3
MP-ID
mp-1025406
Elements
2
Sites
8
Density
2.6570
g/cm³
Volume
124.82
ų
Cell a
4.2343
Å
Cell b
4.2343
Å
Cell c
8.0386
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 |
|---|---|---|---|
| 22.12 | 4.0193 | 17.4 | (0,0,0,2) |
| 26.72 | 3.3363 | 35.6 | (1,-1,0,1) |
| 26.72 | 3.3363 | 71.2 | (1,0,-1,1) |
| 33.07 | 2.7090 | 85.3 | (1,0,-1,2) |
| 41.75 | 2.1635 | 93.8 | (1,0,-1,3) |
| 42.71 | 2.1172 | 100.0 | (2,-1,-1,0) |
| 42.71 | 2.1172 | 50.0 | (1,1,-2,0) |
| 45.11 | 2.0097 | 1.6 | (0,0,0,4) |
| 48.61 | 1.8732 | 6.9 | (2,-1,-1,2) |
| 48.61 | 1.8732 | 3.5 | (1,1,-2,2) |
| 51.09 | 1.7876 | 4.8 | (2,-2,0,1) |
| 51.09 | 1.7876 | 9.7 | (2,0,-2,1) |
| 51.88 | 1.7624 | 53.0 | (1,0,-1,4) |
| 55.05 | 1.6682 | 17.4 | (2,0,-2,2) |
| 61.26 | 1.5132 | 9.5 | (2,-2,0,3) |
| 61.26 | 1.5132 | 19.0 | (2,0,-2,3) |
| 63.14 | 1.4724 | 2.4 | (1,0,-1,5) |
| 63.86 | 1.4576 | 2.2 | (2,-1,-1,4) |
| 63.86 | 1.4576 | 1.1 | (1,1,-2,4) |
| 68.72 | 1.3659 | 4.0 | (3,-2,-1,1) |
| 68.72 | 1.3659 | 4.0 | (3,-1,-2,1) |
| 68.72 | 1.3659 | 4.0 | (2,1,-3,1) |
| 69.38 | 1.3545 | 7.3 | (2,-2,0,4) |
| 69.38 | 1.3545 | 14.7 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
0.29645
eV/atom
Energy/atom
-7.05179
eV/atom
Energy above Hull
0.6553
eV/atom
Uncorrected Energy
-4.1831
eV/atom
Volume/atom
15.60
ų
c/a Ratio
1.8984
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
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
P · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.750
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.521
Family
Binary Alloy
Matrix Element
P · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025406
Reference Citation
The crystal structure and related material properties of LiP3 were obtained from the Materials Project database (MP-ID: mp-1025406, 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_LiP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23433863
_cell_length_b 4.23433863
_cell_length_c 8.03860500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000979
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiP3
_chemical_formula_sum 'Li2 P6'
_cell_volume 124.81950338
_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 0.33333300 0.66666700 0.25000000 1.0
Li Li1 1 0.66666700 0.33333300 0.75000000 1.0
P P2 1 0.33333300 0.66666700 0.60689500 1.0
P P3 1 0.66666700 0.33333300 0.39310500 1.0
P P4 1 0.66666700 0.33333300 0.10689500 1.0
P P5 1 0.33333300 0.66666700 0.89310500 1.0
P P6 1 0.00000000 0.00000000 0.25000000 1.0
P P7 1 0.00000000 0.00000000 0.75000000 1.0
