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La2Ho3ThSb6

Alexandria ALEX

Alex-ID: agm044135532 · Space group: C2/m (#12)

Basic Information

Formula
La2Ho3ThSb6
Alex-ID
agm044135532
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.63
ų
Cell a
9.9911
Å
Cell b
9.9911
Å
Cell c
8.9405
Å
α angle
77.48
°
β angle
102.52
°
γ angle
154.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ho3ThSb6
La
2.00 · 16.7%
Ho
3.00 · 25.0%
Th
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-1.1403
eV/atom
Corrected total energy
-69.4307
eV
Raw total energy
-69.4307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7202
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_401_spg1

Decomposition

La3ThSb4 Ho7ThSb8 La5ThSb6

Computed at

2025-01-19 05:29:40

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: agm044135532).

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 agm044135532
data_agm044135532
_cell_length_a     9.99113
_cell_length_b     9.99113
_cell_length_c     8.94050
_cell_angle_alpha  77.48134
_cell_angle_beta   102.51866
_cell_angle_gamma  154.05844
_cell_volume       380.63148
_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 0.83289 0.16711 0.16511 1.00000
  La2 La 0.16711 0.83289 0.83489 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.83195 0.16805 0.66654 1.00000
  Ho3 Ho 0.16805 0.83195 0.33346 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.33228 0.66772 0.42578 1.00000
  Sb2 Sb 0.66306 0.33694 0.09201 1.00000
  Sb3 Sb 0.66772 0.33228 0.57422 1.00000
  Sb4 Sb 0.99646 0.00354 0.75302 1.00000
  Sb5 Sb 0.00354 0.99646 0.24698 1.00000
  Sb6 Sb 0.33694 0.66306 0.90799 1.00000
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