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Ac5La6Ho

Alexandria ALEX

Alex-ID: agm006117924 · Space group: Immm (#71)

Basic Information

Formula
Ac5La6Ho
Alex-ID
agm006117924
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
476.01
ų
Cell a
5.4393
Å
Cell b
10.1188
Å
Cell c
10.1188
Å
α angle
106.72
°
β angle
105.62
°
γ angle
105.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5La6Ho
Ac
5.00 · 41.7%
Ho
1.00 · 8.3%
La
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
0.0302
eV/atom
Corrected total energy
-54.3224
eV
Raw total energy
-54.3224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
24.8893
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

La7Ho LaHo2 Ac

Computed at

2023-08-29 21:18:46.914580

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: agm006117924).

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 agm006117924
data_agm006117924
_cell_length_a     5.43925
_cell_length_b     10.11880
_cell_length_c     10.11881
_cell_angle_alpha  106.71902
_cell_angle_beta   105.62054
_cell_angle_gamma  105.62048
_cell_volume       476.00732
_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 0.50000 0.16232 0.83768 1.00000
  Ac2 Ac 0.00000 0.33308 0.66692 1.00000
  Ac3 Ac 0.50000 0.50000 0.50000 1.00000
  Ac4 Ac 1.00000 0.66692 0.33308 1.00000
  Ac5 Ac 0.50000 0.83768 0.16232 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  La1 La 0.24671 0.08189 0.41170 1.00000
  La2 La 0.75329 0.58830 0.91811 1.00000
  La3 La 0.74610 0.24593 0.24593 1.00000
  La4 La 0.25390 0.75407 0.75407 1.00000
  La5 La 0.24671 0.41170 0.08189 1.00000
  La6 La 0.75329 0.91811 0.58830 1.00000
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