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AcLa6Ho5

Alexandria ALEX

Alex-ID: agm006117927 · Space group: C2/m (#12)

Basic Information

Formula
AcLa6Ho5
Alex-ID
agm006117927
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
418.51
ų
Cell a
6.3775
Å
Cell b
9.6902
Å
Cell c
9.6902
Å
α angle
69.61
°
β angle
123.18
°
γ angle
123.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa6Ho5
Ac
1.00 · 8.3%
Ho
5.00 · 41.7%
La
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0307
eV/atom
Formation energy
0.0251
eV/atom
Corrected total energy
-56.2648
eV
Raw total energy
-56.2648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
16.1162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_48_spg12

Decomposition

La7Ho LaHo2 Ac

Computed at

2023-08-30 01:32:33.365020

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: agm006117927).

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 agm006117927
data_agm006117927
_cell_length_a     6.37752
_cell_length_b     9.69017
_cell_length_c     9.69017
_cell_angle_alpha  69.61238
_cell_angle_beta   123.17550
_cell_angle_gamma  123.17548
_cell_volume       418.50615
_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
  Ho1 Ho 0.50000 0.17123 0.82877 1.00000
  Ho2 Ho 1.00000 0.33681 0.66319 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Ho4 Ho 0.00000 0.66319 0.33681 1.00000
  Ho5 Ho 0.50000 0.82877 0.17123 1.00000
  La1 La 0.25685 0.08587 0.42168 1.00000
  La2 La 0.74315 0.57832 0.91413 1.00000
  La3 La 0.76139 0.25279 0.25279 1.00000
  La4 La 0.23861 0.74721 0.74721 1.00000
  La5 La 0.25685 0.42168 0.08587 1.00000
  La6 La 0.74315 0.91413 0.57832 1.00000
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