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Lu3Th

Traditional Materials TRA

MP-ID: mp-1185525 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Lu3Th
MP-ID
mp-1185525
Elements
2
Sites
8
Density
10.2784
g/cm³
Volume
244.58
ų
Cell a
7.0770
Å
Cell b
7.0770
Å
Cell c
5.6387
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 21)
2θd (Å)Ihkl
21.41 4.1497 1.3 (1,0,-1,1)
29.14 3.0645 23.5 (2,0,-2,0)
31.74 2.8194 25.2 (0,0,0,2)
33.28 2.6925 100.0 (2,0,-2,1)
43.62 2.0748 15.9 (2,0,-2,2)
51.66 1.7693 19.6 (4,-2,-2,0)
57.52 1.6022 7.1 (2,-2,0,3)
57.52 1.6022 14.2 (2,0,-2,3)
60.42 1.5322 3.1 (4,0,-4,0)
61.92 1.4986 22.9 (4,-2,-2,2)
62.85 1.4786 16.4 (4,0,-4,1)
66.31 1.4097 3.1 (0,0,0,4)
69.87 1.3463 1.3 (4,-4,0,2)
69.87 1.3463 2.7 (4,0,-4,2)
74.02 1.2807 3.4 (2,0,-2,4)
80.95 1.1876 2.7 (4,-4,0,3)
80.95 1.1876 5.4 (4,0,-4,3)
83.46 1.1583 2.5 (6,-2,-4,0)
85.61 1.1346 14.4 (6,-2,-4,1)
88.73 1.1025 6.0 (4,-2,-2,4)
88.73 1.1025 3.0 (2,2,-4,4)
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Energy Properties

Formation Energy/atom
0.02232
eV/atom
Energy/atom
-46.90640
eV/atom
Energy above Hull
0.0223
eV/atom
Uncorrected Energy
-46.9064
eV/atom
Volume/atom
30.57
ų
c/a Ratio
0.7968

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.7324
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.011170
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Lu · 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
0.626
Family
Binary Alloy
Matrix Element
Lu · 0.750

Related Tasks

Related computation task IDs (4)
aaadpecp aaadumra aaaelutr aaaeqbzi

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1185525
Reference Citation

The crystal structure and related material properties of Lu3Th were obtained from the Materials Project database (MP-ID: mp-1185525, 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_Lu3Th
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.07703699
_cell_length_b   7.07703699
_cell_length_c   5.63871466
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000307
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu3Th
_chemical_formula_sum   'Lu6 Th2'
_cell_volume   244.57590398
_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
  Lu  Lu0  1  0.16606150  0.33212400  0.25000000  1.0
  Lu  Lu1  1  0.66787600  0.83393850  0.25000000  1.0
  Lu  Lu2  1  0.16606150  0.83393850  0.25000000  1.0
  Lu  Lu3  1  0.83393850  0.66787600  0.75000000  1.0
  Lu  Lu4  1  0.33212400  0.16606150  0.75000000  1.0
  Lu  Lu5  1  0.83393850  0.16606150  0.75000000  1.0
  Th  Th6  1  0.33333300  0.66666700  0.75000000  1.0
  Th  Th7  1  0.66666700  0.33333300  0.25000000  1.0
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