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La12Ho5Th2

Alexandria ALEX

Alex-ID: agm003372227 · Space group: C2/m (#12)

Basic Information

Formula
La12Ho5Th2
Alex-ID
agm003372227
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
667.99
ų
Cell a
7.1019
Å
Cell b
9.8091
Å
Cell c
11.0785
Å
α angle
69.75
°
β angle
90.00
°
γ angle
111.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Ho5Th2
La
12.00 · 63.2%
Ho
5.00 · 26.3%
Th
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1600
eV/atom
Formation energy
0.1537
eV/atom
Corrected total energy
-93.9462
eV
Raw total energy
-93.9462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.5049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_110_spg12

Decomposition

La7Ho HoTh LaHo2

Computed at

2022-03-11 23:42:49.276446

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: agm003372227).

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 agm003372227
data_agm003372227
_cell_length_a     7.10188
_cell_length_b     9.80908
_cell_length_c     11.07849
_cell_angle_alpha  69.75137
_cell_angle_beta   90.00000
_cell_angle_gamma  111.22342
_cell_volume       667.99383
_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 0.95949 0.91897 0.26363 1.00000
  La2 La 0.08183 0.68036 0.87349 1.00000
  La3 La 0.59853 0.68036 0.87349 1.00000
  La4 La 0.08785 0.65125 0.55585 1.00000
  La5 La 0.56340 0.65125 0.55585 1.00000
  La6 La 0.50195 0.00390 0.67395 1.00000
  La7 La 0.49805 0.99610 0.32605 1.00000
  La8 La 0.91215 0.34875 0.44415 1.00000
  La9 La 0.43660 0.34875 0.44415 1.00000
  La10 La 0.91817 0.31964 0.12651 1.00000
  La11 La 0.40147 0.31964 0.12651 1.00000
  La12 La 0.04051 0.08103 0.73637 1.00000
  Ho1 Ho 0.18204 0.36409 0.83450 1.00000
  Ho2 Ho 0.33335 0.66669 0.20302 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.66665 0.33331 0.79698 1.00000
  Ho5 Ho 0.81796 0.63591 0.16550 1.00000
  Th1 Th 0.73787 1.00000 0.00000 1.00000
  Th2 Th 0.26213 0.00000 1.00000 1.00000
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