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La8Tm3Th

Alexandria ALEX

Alex-ID: agm005997702 · Space group: I222 (#23)

Basic Information

Formula
La8Tm3Th
Alex-ID
agm005997702
Elements
3
Sites
12
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
446.81
ų
Cell a
8.9188
Å
Cell b
8.9189
Å
Cell c
8.9189
Å
α angle
95.09
°
β angle
100.09
°
γ angle
137.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Tm3Th
La
8.00 · 66.7%
Tm
3.00 · 25.0%
Th
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3505
eV/atom
Formation energy
0.3442
eV/atom
Corrected total energy
-56.1255
eV
Raw total energy
-56.1255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.6297
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_277_spg71

Decomposition

La15Tm La7Tm Tm2Th

Computed at

2023-09-08 11:40:05.823803

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: agm005997702).

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 agm005997702
data_agm005997702
_cell_length_a     8.91885
_cell_length_b     8.91885
_cell_length_c     8.91886
_cell_angle_alpha  95.08590
_cell_angle_beta   100.08870
_cell_angle_gamma  137.40693
_cell_volume       446.80815
_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
  La1 La 0.50180 0.27228 0.29473 1.00000
  La2 La 0.49820 0.79293 0.77048 1.00000
  La3 La 0.02245 0.72772 0.22952 1.00000
  La4 La 0.97755 0.20707 0.70527 1.00000
  La5 La 0.17454 0.26952 0.40535 1.00000
  La6 La 0.82546 0.23081 0.09497 1.00000
  La7 La 0.13584 0.73048 0.90503 1.00000
  La8 La 0.86416 0.76919 0.59465 1.00000
  Tm1 Tm 0.50000 0.66867 0.16867 1.00000
  Tm2 Tm 0.50000 0.33133 0.83133 1.00000
  Tm3 Tm 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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