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AcLa6Ho

Alexandria ALEX

Alex-ID: agm003772612 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
AcLa6Ho
Alex-ID
agm003772612
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
295.11
ų
Cell a
5.2830
Å
Cell b
5.2830
Å
Cell c
10.5733
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa6Ho
Ac
1.00 · 12.5%
La
6.00 · 75.0%
Ho
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
0.0180
eV/atom
Corrected total energy
-38.1075
eV
Raw total energy
-38.1075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
15.0706
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

La7Ho LaHo2 Ac

Computed at

2023-03-26 01:57:05.543007

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: agm003772612).

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 agm003772612
data_agm003772612
_cell_length_a     5.28305
_cell_length_b     5.28305
_cell_length_c     10.57333
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       295.10789
_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 0.00000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  La3 La 0.50000 0.00000 0.25723 1.00000
  La4 La 0.50000 0.00000 0.74277 1.00000
  La5 La 0.00000 0.50000 0.25723 1.00000
  La6 La 0.00000 0.50000 0.74277 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
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