Navigation

HEAS Data Platform · Materials Science Database

Li3Pm

Traditional Materials TRA

MP-ID: mp-1185206 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Li3Pm
MP-ID
mp-1185206
Elements
2
Sites
8
Density
2.7854
g/cm³
Volume
197.71
ų
Cell a
6.7040
Å
Cell b
6.7040
Å
Cell c
5.0797
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)
2θd (Å)Ihkl
15.26 5.8058 40.3 (1,0,-1,0)
23.27 3.8230 100.0 (1,0,-1,1)
26.59 3.3520 47.5 (2,-1,-1,0)
30.80 2.9029 7.0 (2,0,-2,0)
30.80 2.9029 3.5 (2,-2,0,0)
35.34 2.5399 9.8 (0,0,0,2)
35.62 2.5204 42.6 (2,0,-2,1)
38.70 2.3269 8.2 (1,0,-1,2)
41.14 2.1944 8.2 (3,-1,-2,0)
44.77 2.0244 23.3 (2,-1,-1,2)
45.00 2.0145 33.1 (3,-1,-2,1)
46.95 1.9353 10.0 (3,0,-3,0)
47.57 1.9115 6.3 (2,0,-2,2)
54.77 1.6760 2.7 (2,2,-4,0)
54.77 1.6760 5.4 (4,-2,-2,0)
55.33 1.6605 2.3 (2,1,-3,2)
55.33 1.6605 4.6 (3,-1,-2,2)
56.62 1.6255 8.8 (1,0,-1,3)
57.21 1.6103 2.7 (4,-1,-3,0)
60.11 1.5393 9.6 (3,0,-3,2)
60.30 1.5350 15.0 (4,-1,-3,1)
63.62 1.4626 7.9 (2,0,-2,3)
64.16 1.4515 1.3 (4,0,-4,0)
66.88 1.3989 3.0 (2,2,-4,2)
Get direct link

Energy Properties

Formation Energy/atom
0.19997
eV/atom
Energy/atom
-8.97522
eV/atom
Energy above Hull
0.2000
eV/atom
Uncorrected Energy
-2.4194
eV/atom
Volume/atom
24.71
ų
c/a Ratio
0.7577

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.1233
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.005680
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.508
Family
Binary Alloy
Matrix Element
Li · 0.750

Related Tasks

Related computation task IDs (1)
aaadboid

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1185206
Reference Citation

The crystal structure and related material properties of Li3Pm were obtained from the Materials Project database (MP-ID: mp-1185206, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Li3Pm
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.70399973
_cell_length_b   6.70399973
_cell_length_c   5.07971100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999738
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Pm
_chemical_formula_sum   'Li6 Pm2'
_cell_volume   197.71409202
_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  0.85190100  0.14809900  0.75000000  1.0
  Li  Li1  1  0.29619700  0.14809900  0.75000000  1.0
  Li  Li2  1  0.85190100  0.70380300  0.75000000  1.0
  Li  Li3  1  0.14809900  0.85190100  0.25000000  1.0
  Li  Li4  1  0.70380300  0.85190100  0.25000000  1.0
  Li  Li5  1  0.14809900  0.29619700  0.25000000  1.0
  Pm  Pm6  1  0.66666700  0.33333300  0.25000000  1.0
  Pm  Pm7  1  0.33333300  0.66666700  0.75000000  1.0
Get direct link