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AcLaHo6

Alexandria ALEX

Alex-ID: agm005778892 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
AcLaHo6
Alex-ID
agm005778892
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.89
ų
Cell a
6.0360
Å
Cell b
6.0360
Å
Cell c
8.8985
Å
α angle
79.61
°
β angle
79.61
°
γ angle
69.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLaHo6
Ac
1.00 · 12.5%
La
1.00 · 12.5%
Ho
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4060
eV/atom
Formation energy
0.4028
eV/atom
Corrected total energy
-33.2846
eV
Raw total energy
-33.2846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
16.5078
Total magnetisation
-0.0040
μB

Additional Information

Prototype ID

ABC6_225_spg12

Decomposition

LaHo2 Ac Ho

Computed at

2023-07-24 22:20:57.789221

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: agm005778892).

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 agm005778892
data_agm005778892
_cell_length_a     6.03596
_cell_length_b     6.03596
_cell_length_c     8.89851
_cell_angle_alpha  79.61029
_cell_angle_beta   79.61030
_cell_angle_gamma  69.84233
_cell_volume       296.88755
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.47585 0.95507 0.70322 1.00000
  Ho2 Ho 0.95507 0.47585 0.70322 1.00000
  Ho3 Ho 0.04493 0.52415 0.29678 1.00000
  Ho4 Ho 0.52415 0.04493 0.29678 1.00000
  Ho5 Ho 0.62246 0.62246 0.08040 1.00000
  Ho6 Ho 0.37754 0.37754 0.91960 1.00000
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