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HoOF

Alexandria ALEX

Alex-ID: agm005622285 · Space group: Pnma (#62)

Basic Information

Formula
HoOF
Alex-ID
agm005622285
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
165.65
ų
Cell a
3.6921
Å
Cell b
4.0831
Å
Cell c
10.9885
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoOF
Ho
4.00 · 33.3%
O
4.00 · 33.3%
F
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-4.2912
eV/atom
Corrected total energy
-95.3240
eV
Raw total energy
-92.5148
eV

Electronic Structure

Indirect band gap
4.8566
eV
Direct band gap
4.8566
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7497_spg19

Decomposition

HoOF

Computed at

2023-06-18 04:05:59.023981

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: agm005622285).

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 agm005622285
data_agm005622285
_cell_length_a     3.69206
_cell_length_b     4.08309
_cell_length_c     10.98851
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.65177
_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
  Ho1 Ho 0.24986 0.00332 0.39943 1.00000
  Ho2 Ho 0.74986 0.49668 0.60057 1.00000
  Ho3 Ho 0.75014 0.50332 0.10057 1.00000
  Ho4 Ho 0.25014 0.99668 0.89943 1.00000
  O1 O 0.74984 0.99425 0.51623 1.00000
  O2 O 0.24984 0.50575 0.48377 1.00000
  O3 O 0.25016 0.49425 0.98377 1.00000
  O4 O 0.75016 0.00575 0.01623 1.00000
  F1 F 0.74996 0.17792 0.27528 1.00000
  F2 F 0.24996 0.32208 0.72472 1.00000
  F3 F 0.25004 0.67792 0.22472 1.00000
  F4 F 0.75004 0.82208 0.77528 1.00000
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