Navigation

HEAS Data Platform · Materials Science Database

LaHo7Th3

Alexandria ALEX

Alex-ID: agm003584792 · Space group: P3m1 (#156)

Basic Information

Formula
LaHo7Th3
Alex-ID
agm003584792
Elements
3
Sites
11
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
370.56
ų
Cell a
8.5799
Å
Cell b
7.0619
Å
Cell c
7.0619
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaHo7Th3
La
1.00 · 9.1%
Ho
7.00 · 63.6%
Th
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2345
eV/atom
Formation energy
0.2211
eV/atom
Corrected total energy
-56.8117
eV
Raw total energy
-56.8117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7477
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_115_spg156

Decomposition

Ho2Th HoTh LaHo2

Computed at

2022-04-02 23:14:20.322234

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: agm003584792).

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 agm003584792
data_agm003584792
_cell_length_a     8.57991
_cell_length_b     7.06193
_cell_length_c     7.06193
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       370.56123
_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 0.45570 0.33333 0.66667 1.00000
  Ho1 Ho 0.11207 0.16697 0.83303 1.00000
  Ho2 Ho 0.11207 0.16697 0.33394 1.00000
  Ho3 Ho 0.11321 0.66667 0.33333 1.00000
  Ho4 Ho 0.45212 0.83180 0.16820 1.00000
  Ho5 Ho 0.45212 0.33639 0.16820 1.00000
  Ho6 Ho 0.45212 0.83180 0.66361 1.00000
  Ho7 Ho 0.11207 0.66606 0.83303 1.00000
  Th1 Th 0.78453 0.50089 0.49911 1.00000
  Th2 Th 0.78453 0.50089 0.00177 1.00000
  Th3 Th 0.78453 0.99823 0.49911 1.00000
Get direct link