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La6YHo2Th

Alexandria ALEX

Alex-ID: agm004977892 · Space group: C2/c (#15)

Basic Information

Formula
La6YHo2Th
Alex-ID
agm004977892
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
703.93
ų
Cell a
9.8649
Å
Cell b
8.9729
Å
Cell c
8.9729
Å
α angle
116.37
°
β angle
85.57
°
γ angle
85.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6YHo2Th
La
12.00 · 60.0%
Y
2.00 · 10.0%
Ho
4.00 · 20.0%
Th
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1338
eV/atom
Formation energy
0.1262
eV/atom
Corrected total energy
-102.6899
eV
Raw total energy
-102.6899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
29.7000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D6_695_spg15

Decomposition

La7Y LaHo2 LaY2 HoTh

Computed at

2022-08-06 05:16:02.648176

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: agm004977892).

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 agm004977892
data_agm004977892
_cell_length_a     9.86490
_cell_length_b     8.97292
_cell_length_c     8.97292
_cell_angle_alpha  116.36850
_cell_angle_beta   85.56843
_cell_angle_gamma  85.56843
_cell_volume       703.93313
_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 0.12046 0.01146 0.79940 1.00000
  La2 La 0.37954 0.20060 0.98854 1.00000
  La3 La 0.87954 0.98854 0.20060 1.00000
  La4 La 0.62046 0.79940 0.01146 1.00000
  La5 La 0.31035 0.07681 0.50992 1.00000
  La6 La 0.18965 0.49008 0.92319 1.00000
  La7 La 0.68965 0.92319 0.49008 1.00000
  La8 La 0.81035 0.50992 0.07681 1.00000
  La9 La 0.05953 0.73844 0.39648 1.00000
  La10 La 0.44047 0.60352 0.26156 1.00000
  La11 La 0.94047 0.26156 0.60352 1.00000
  La12 La 0.55953 0.39648 0.73844 1.00000
  Y1 Y 0.25000 0.90740 0.09260 1.00000
  Y2 Y 0.75000 0.09260 0.90740 1.00000
  Ho1 Ho 0.44847 0.78461 0.69855 1.00000
  Ho2 Ho 0.05153 0.30145 0.21539 1.00000
  Ho3 Ho 0.55153 0.21539 0.30145 1.00000
  Ho4 Ho 0.94847 0.69855 0.78461 1.00000
  Th1 Th 0.25000 0.46741 0.53259 1.00000
  Th2 Th 0.75000 0.53259 0.46741 1.00000
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