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CsHoF4

Alexandria ALEX

Alex-ID: agm005779549 · Space group: Cmcm (#63)

Basic Information

Formula
CsHoF4
Alex-ID
agm005779549
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
273.05
ų
Cell a
4.4213
Å
Cell b
6.8111
Å
Cell c
9.3329
Å
α angle
90.00
°
β angle
103.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHoF4
Cs
2.00 · 16.7%
Ho
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-4.0200
eV/atom
Corrected total energy
-70.4748
eV
Raw total energy
-70.4748
eV

Electronic Structure

Indirect band gap
6.2354
eV
Direct band gap
6.2354
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1047
μB

Additional Information

Prototype ID

ABC4_1760_spg63

Decomposition

Cs3HoF6 CsHo2F7

Computed at

2023-07-28 06:50:23.812884

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: agm005779549).

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 agm005779549
data_agm005779549
_cell_length_a     4.42128
_cell_length_b     6.81115
_cell_length_c     9.33289
_cell_angle_alpha  90.00001
_cell_angle_beta   103.70161
_cell_angle_gamma  90.00000
_cell_volume       273.05245
_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
  Cs1 Cs 0.31490 0.75000 0.62980 1.00000
  Cs2 Cs 0.68510 0.25000 0.37020 1.00000
  Ho1 Ho 0.07891 0.75000 0.15781 1.00000
  Ho2 Ho 0.92109 0.25000 0.84219 1.00000
  F1 F 0.16536 0.53799 0.33072 1.00000
  F2 F 0.83464 0.46201 0.66928 1.00000
  F3 F 0.16536 0.96201 0.33072 1.00000
  F4 F 0.83464 0.03799 0.66928 1.00000
  F5 F 0.57326 0.75000 0.14652 1.00000
  F6 F 0.42674 0.25000 0.85348 1.00000
  F7 F 0.00000 0.50000 0.00000 1.00000
  F8 F 0.00000 0.00000 0.00000 1.00000
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