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La3Dy3Ho8

Alexandria ALEX

Alex-ID: agm005691979 · Space group: Immm (#71)

Basic Information

Formula
La3Dy3Ho8
Alex-ID
agm005691979
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
466.04
ų
Cell a
5.6828
Å
Cell b
9.7397
Å
Cell c
9.7397
Å
α angle
102.37
°
β angle
73.04
°
γ angle
73.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Dy3Ho8
La
3.00 · 21.4%
Dy
3.00 · 21.4%
Ho
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1109
eV/atom
Formation energy
0.1043
eV/atom
Corrected total energy
-63.7620
eV
Raw total energy
-63.7620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
22.7368
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Dy5Ho Dy2Ho7 LaHo2

Computed at

2023-06-30 23:25:43.664270

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: agm005691979).

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 agm005691979
data_agm005691979
_cell_length_a     5.68275
_cell_length_b     9.73973
_cell_length_c     9.73974
_cell_angle_alpha  102.37313
_cell_angle_beta   73.03714
_cell_angle_gamma  73.03711
_cell_volume       466.03679
_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 0.50000 0.00000 0.00000 1.00000
  La2 La 0.00000 0.81451 0.18549 1.00000
  La3 La 1.00000 0.18549 0.81451 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.79677 0.20367 0.20367 1.00000
  Dy3 Dy 0.20323 0.79633 0.79633 1.00000
  Ho1 Ho 0.66201 0.11921 0.55693 1.00000
  Ho2 Ho 0.33799 0.88079 0.44307 1.00000
  Ho3 Ho 0.66201 0.55693 0.11921 1.00000
  Ho4 Ho 0.33799 0.44307 0.88079 1.00000
  Ho5 Ho 0.84132 0.76037 0.55694 1.00000
  Ho6 Ho 0.15868 0.23963 0.44306 1.00000
  Ho7 Ho 0.84132 0.55694 0.76037 1.00000
  Ho8 Ho 0.15868 0.44306 0.23963 1.00000
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