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LaHo5Au6

Alexandria ALEX

Alex-ID: agm006106530 · Space group: Cmmm (#65)

Basic Information

Formula
LaHo5Au6
Alex-ID
agm006106530
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
284.74
ų
Cell a
5.1172
Å
Cell b
7.1974
Å
Cell c
8.1503
Å
α angle
90.00
°
β angle
108.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaHo5Au6
Au
6.00 · 50.0%
Ho
5.00 · 41.7%
La
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-0.8473
eV/atom
Corrected total energy
-57.6513
eV
Raw total energy
-57.6512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
5.9434
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

HoAu LaAu

Computed at

2023-08-30 03:14:05.272704

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: agm006106530).

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 agm006106530
data_agm006106530
_cell_length_a     5.11720
_cell_length_b     7.19738
_cell_length_c     8.15029
_cell_angle_alpha  89.99953
_cell_angle_beta   108.45443
_cell_angle_gamma  90.00016
_cell_volume       284.74213
_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
  Au1 Au 0.82828 0.74415 0.65384 1.00000
  Au2 Au 0.82828 0.25584 0.65384 1.00000
  Au3 Au 0.50001 0.26697 0.00001 1.00000
  Au4 Au 0.49999 0.73303 0.99999 1.00000
  Au5 Au 0.17172 0.74416 0.34616 1.00000
  Au6 Au 0.17172 0.25585 0.34616 1.00000
  Ho1 Ho 0.66443 0.50001 0.33042 1.00000
  Ho2 Ho 0.33224 1.00000 0.66303 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Ho4 Ho 0.66776 0.00000 0.33697 1.00000
  Ho5 Ho 0.33557 0.49999 0.66958 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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