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Lu3Th

Alexandria ALEX

Alex-ID: agm005223348 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Lu3Th
Alex-ID
agm005223348
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
243.63
ų
Cell a
7.0683
Å
Cell b
7.0683
Å
Cell c
5.6309
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu3Th
Lu
6.00 · 75.0%
Th
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
0.0370
eV/atom
Corrected total energy
-41.6750
eV
Raw total energy
-41.6750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0479
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3_27_spg173

Decomposition

Th Lu

Computed at

2024-10-15 16:37:33

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005223348).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005223348
data_agm005223348
_cell_length_a     7.06827
_cell_length_b     7.06827
_cell_length_c     5.63093
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       243.63331
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Lu1 Lu 0.16692 0.33383 0.25000 1.00000
  Lu2 Lu 0.66617 0.83308 0.25000 1.00000
  Lu3 Lu 0.16692 0.83308 0.25000 1.00000
  Lu4 Lu 0.83308 0.66617 0.75000 1.00000
  Lu5 Lu 0.33383 0.16692 0.75000 1.00000
  Lu6 Lu 0.83308 0.16692 0.75000 1.00000
  Th1 Th 0.33333 0.66667 0.75000 1.00000
  Th2 Th 0.66667 0.33333 0.25000 1.00000
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