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Cs2HoCdF6

Alexandria ALEX

Alex-ID: agm004927273 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Cs2HoCdF6
Alex-ID
agm004927273
Elements
4
Sites
20
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
433.35
ų
Cell a
6.7413
Å
Cell b
6.7428
Å
Cell c
9.5335
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2HoCdF6
Cs
4.00 · 20.0%
Ho
2.00 · 10.0%
Cd
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1422
eV/atom
Formation energy
-3.2611
eV/atom
Corrected total energy
-96.6989
eV
Raw total energy
-96.6989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1364
eV
DOS at Fermi level
3.4566
Total magnetisation
1.9291
μB

Additional Information

Prototype ID

ABC2D6_260_spg225

Decomposition

Cs3HoF6 CsCdF3 CsHo2F7 Cd

Computed at

2023-01-11 00:30:23.260625

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: agm004927273).

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 agm004927273
data_agm004927273
_cell_length_a     6.74128
_cell_length_b     6.74282
_cell_length_c     9.53350
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       433.34703
_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 0.50000 0.74930 0.25000 1.00000
  Cs2 Cs 0.00000 0.25070 0.75000 1.00000
  Cs3 Cs 0.50000 0.74930 0.75000 1.00000
  Cs4 Cs 0.00000 0.25070 0.25000 1.00000
  Ho1 Ho 0.50000 0.24739 0.50000 1.00000
  Ho2 Ho 0.00000 0.75261 0.00000 1.00000
  Cd1 Cd 0.00000 0.74965 0.50000 1.00000
  Cd2 Cd 0.50000 0.25035 0.00000 1.00000
  F1 F 0.50000 0.24559 0.27154 1.00000
  F2 F 0.50000 0.24559 0.72846 1.00000
  F3 F 0.00000 0.75441 0.22846 1.00000
  F4 F 0.00000 0.75441 0.77154 1.00000
  F5 F 0.27116 0.01910 0.50000 1.00000
  F6 F 0.72884 0.01910 0.50000 1.00000
  F7 F 0.27187 0.47585 0.50000 1.00000
  F8 F 0.72813 0.47585 0.50000 1.00000
  F9 F 0.77187 0.52415 0.00000 1.00000
  F10 F 0.22813 0.52415 0.00000 1.00000
  F11 F 0.22884 0.98090 0.00000 1.00000
  F12 F 0.77116 0.98090 0.00000 1.00000
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