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La8Ho3Th

Alexandria ALEX

Alex-ID: agm005997755 · Space group: C2 (#5)

Basic Information

Formula
La8Ho3Th
Alex-ID
agm005997755
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
419.32
ų
Cell a
9.1021
Å
Cell b
9.1020
Å
Cell c
9.1180
Å
α angle
74.54
°
β angle
138.37
°
γ angle
121.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Ho3Th
La
8.00 · 66.7%
Ho
3.00 · 25.0%
Th
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1200
eV/atom
Formation energy
0.1144
eV/atom
Corrected total energy
-59.2049
eV
Raw total energy
-59.2049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.4896
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_355_spg1

Decomposition

La7Ho HoTh LaHo2

Computed at

2023-09-08 10:32:40.388538

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: agm005997755).

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 agm005997755
data_agm005997755
_cell_length_a     9.10209
_cell_length_b     9.10203
_cell_length_c     9.11798
_cell_angle_alpha  74.53613
_cell_angle_beta   138.37311
_cell_angle_gamma  121.21872
_cell_volume       419.31988
_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 0.42076 0.10273 0.17869 1.00000
  La2 La 0.31555 0.68240 0.38113 1.00000
  La3 La 0.30126 0.93442 0.61888 1.00000
  La4 La 0.92404 0.24206 0.82131 1.00000
  La5 La 0.39391 0.33366 0.40545 1.00000
  La6 La 0.81165 0.15606 0.15442 1.00000
  La7 La 0.00163 0.65722 0.84559 1.00000
  La8 La 0.92821 0.98845 0.59455 1.00000
  Ho1 Ho 0.54924 0.65098 0.14310 1.00000
  Ho2 Ho 0.50785 0.40613 0.85688 1.00000
  Ho3 Ho 0.98473 0.48473 0.49999 1.00000
  Th1 Th 0.86117 0.86116 0.00001 1.00000
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