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Ac2Ho6H

Alexandria ALEX

Alex-ID: agm097268652 · Space group: P4/mmm (#123)

Basic Information

Formula
Ac2Ho6H
Alex-ID
agm097268652
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
270.39
ų
Cell a
5.1217
Å
Cell b
5.1217
Å
Cell c
10.3076
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Ho6H
Ac
2.00 · 22.2%
Ho
6.00 · 66.7%
H
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0855
eV/atom
Formation energy
-0.0460
eV/atom
Corrected total energy
-39.3415
eV
Raw total energy
-39.3415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8828
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

HoH2 Ac Ho

Computed at

2025-04-06 23:58:49

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: agm097268652).

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 agm097268652
data_agm097268652
_cell_length_a     5.12173
_cell_length_b     5.12173
_cell_length_c     10.30763
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       270.39120
_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 0.75261 1.00000
  Ac2 Ac 0.00000 0.00000 0.24739 1.00000
  Ho1 Ho 0.50000 0.50000 0.74317 1.00000
  Ho2 Ho 0.50000 0.50000 0.25683 1.00000
  Ho3 Ho 0.50000 0.00000 0.50000 1.00000
  Ho4 Ho 0.50000 0.00000 0.00000 1.00000
  Ho5 Ho 0.00000 0.50000 0.50000 1.00000
  Ho6 Ho 0.00000 0.50000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
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