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La5DyHo2Th

Alexandria ALEX

Alex-ID: agm005165341 · Space group: Cmcm (#63)

Basic Information

Formula
La5DyHo2Th
Alex-ID
agm005165341
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
639.08
ų
Cell a
5.5048
Å
Cell b
11.1983
Å
Cell c
10.6954
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5DyHo2Th
La
10.00 · 55.6%
Dy
2.00 · 11.1%
Ho
4.00 · 22.2%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1366
eV/atom
Formation energy
0.1297
eV/atom
Corrected total energy
-89.3067
eV
Raw total energy
-89.3067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
26.0084
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

DyTh La5Dy LaHo2 HoTh

Computed at

2023-01-08 03:12:44.817200

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: agm005165341).

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 agm005165341
data_agm005165341
_cell_length_a     5.50477
_cell_length_b     11.19835
_cell_length_c     10.69535
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.22823
_cell_volume       639.08342
_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 0.37235 0.74471 0.00817 1.00000
  La2 La 0.72324 0.44649 0.81601 1.00000
  La3 La 0.50011 0.00021 0.75800 1.00000
  La4 La 0.27707 0.55414 0.70102 1.00000
  La5 La 0.00125 0.00249 0.50804 1.00000
  La6 La 0.62765 0.25529 0.50817 1.00000
  La7 La 0.27676 0.55351 0.31601 1.00000
  La8 La 0.49989 0.99979 0.25800 1.00000
  La9 La 0.72293 0.44586 0.20102 1.00000
  La10 La 0.99875 0.99751 0.00804 1.00000
  Dy1 Dy 0.60235 0.20470 0.00815 1.00000
  Dy2 Dy 0.39765 0.79530 0.50815 1.00000
  Ho1 Ho 0.88829 0.77657 0.75137 1.00000
  Ho2 Ho 0.11199 0.22398 0.76477 1.00000
  Ho3 Ho 0.11171 0.22343 0.25137 1.00000
  Ho4 Ho 0.88801 0.77602 0.26477 1.00000
  Th1 Th 0.78814 0.57628 0.50845 1.00000
  Th2 Th 0.21186 0.42372 0.00845 1.00000
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