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Li3Tb

Traditional Materials TRA

MP-ID: mp-1185282 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Li3Tb
MP-ID
mp-1185282
Elements
2
Sites
8
Density
3.1571
g/cm³
Volume
189.09
ų
Cell a
6.5795
Å
Cell b
6.5795
Å
Cell c
5.0437
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
15.55 5.6980 40.3 (1,0,-1,0)
23.56 3.7767 100.0 (1,0,-1,1)
27.11 3.2897 46.7 (2,-1,-1,0)
31.40 2.8490 6.8 (2,0,-2,0)
31.40 2.8490 3.4 (2,-2,0,0)
35.60 2.5219 9.8 (0,0,0,2)
36.21 2.4806 27.8 (2,0,-2,1)
36.21 2.4806 13.9 (2,-2,0,1)
39.06 2.3061 8.4 (1,0,-1,2)
41.95 2.1536 5.3 (3,-1,-2,0)
41.95 2.1536 2.7 (3,-2,-1,0)
45.31 2.0015 23.4 (2,-1,-1,2)
45.81 1.9806 32.9 (3,-1,-2,1)
47.89 1.8993 6.6 (3,0,-3,0)
47.89 1.8993 3.3 (3,-3,0,0)
48.19 1.8883 6.2 (2,0,-2,2)
55.90 1.6449 2.6 (2,2,-4,0)
55.90 1.6449 5.2 (4,-2,-2,0)
56.16 1.6377 2.3 (2,1,-3,2)
56.16 1.6377 4.5 (3,-1,-2,2)
57.12 1.6125 8.9 (1,0,-1,3)
58.40 1.5803 1.8 (4,-1,-3,0)
61.08 1.5172 6.3 (3,0,-3,2)
61.08 1.5172 3.2 (3,-3,0,2)
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Energy Properties

Formation Energy/atom
0.21079
eV/atom
Energy/atom
-9.38585
eV/atom
Energy above Hull
0.2108
eV/atom
Uncorrected Energy
-2.3795
eV/atom
Volume/atom
23.64
ų
c/a Ratio
0.7666

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.8601
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.004550
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
0.501
Family
Binary Alloy
Matrix Element
Li · 0.750

Related Tasks

Related computation task IDs (1)
aaadefmf

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1185282
Reference Citation

The crystal structure and related material properties of Li3Tb were obtained from the Materials Project database (MP-ID: mp-1185282, 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_Li3Tb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57944704
_cell_length_b   6.57944704
_cell_length_c   5.04373800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999033
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Tb
_chemical_formula_sum   'Li6 Tb2'
_cell_volume   189.08713587
_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  0.14966900  0.29933800  0.25000000  1.0
  Li  Li1  1  0.70066200  0.85033100  0.25000000  1.0
  Li  Li2  1  0.14966900  0.85033100  0.25000000  1.0
  Li  Li3  1  0.85033100  0.70066200  0.75000000  1.0
  Li  Li4  1  0.29933800  0.14966900  0.75000000  1.0
  Li  Li5  1  0.85033100  0.14966900  0.75000000  1.0
  Tb  Tb6  1  0.33333300  0.66666700  0.75000000  1.0
  Tb  Tb7  1  0.66666700  0.33333300  0.25000000  1.0
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