Navigation

HEAS Data Platform · Materials Science Database

Li3Te

Traditional Materials TRA

MP-ID: mp-1185280 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Li3Te
MP-ID
mp-1185280
Elements
2
Sites
8
Density
3.2140
g/cm³
Volume
153.37
ų
Cell a
6.2301
Å
Cell b
6.2301
Å
Cell c
4.5627
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
16.43 5.3954 71.3 (1,0,-1,0)
25.57 3.4839 50.0 (1,-1,0,1)
25.57 3.4839 100.0 (1,0,-1,1)
28.66 3.1150 74.8 (2,-1,-1,0)
33.21 2.6977 17.4 (2,0,-2,0)
38.78 2.3222 68.2 (2,0,-2,1)
39.50 2.2813 14.4 (0,0,0,2)
43.05 2.1012 12.3 (1,0,-1,2)
44.42 2.0393 11.2 (3,-1,-2,0)
48.92 1.8618 50.7 (3,-1,-2,1)
49.52 1.8405 32.6 (2,-1,-1,2)
50.76 1.7985 15.1 (3,0,-3,0)
52.53 1.7420 3.1 (2,-2,0,2)
52.53 1.7420 6.3 (2,0,-2,2)
59.34 1.5575 13.0 (4,-2,-2,0)
60.94 1.5204 8.7 (3,-1,-2,2)
62.02 1.4964 4.1 (4,-1,-3,0)
63.56 1.4638 11.4 (1,0,-1,3)
65.66 1.4219 20.7 (4,-1,-3,1)
66.16 1.4124 13.5 (3,0,-3,2)
69.72 1.3489 2.0 (4,0,-4,0)
71.17 1.3249 11.2 (2,0,-2,3)
73.17 1.2935 10.3 (4,0,-4,1)
73.64 1.2863 13.5 (4,-2,-2,2)
Get direct link

Energy Properties

Formation Energy/atom
-0.81482
eV/atom
Energy/atom
-3.03234
eV/atom
Energy above Hull
0.0688
eV/atom
Uncorrected Energy
-2.9268
eV/atom
Volume/atom
19.17
ų
c/a Ratio
0.7324

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0004
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 · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.596
Family
Binary Alloy
Matrix Element
Li · 0.750

Related Tasks

Related computation task IDs (1)
aaadchpq

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1185280
Reference Citation

The crystal structure and related material properties of Li3Te were obtained from the Materials Project database (MP-ID: mp-1185280, 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_Li3Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23006427
_cell_length_b   6.23006427
_cell_length_c   4.56267500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000284
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Te
_chemical_formula_sum   'Li6 Te2'
_cell_volume   153.36816017
_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  0.16678900  0.33357900  0.25000000  1.0
  Li  Li1  1  0.66642100  0.83321100  0.25000000  1.0
  Li  Li2  1  0.16678900  0.83321100  0.25000000  1.0
  Li  Li3  1  0.83321100  0.66642100  0.75000000  1.0
  Li  Li4  1  0.33357900  0.16678900  0.75000000  1.0
  Li  Li5  1  0.83321100  0.16678900  0.75000000  1.0
  Te  Te6  1  0.33333300  0.66666700  0.75000000  1.0
  Te  Te7  1  0.66666700  0.33333300  0.25000000  1.0
Get direct link