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CdAgH2F8

Alexandria ALEX

Alex-ID: agm004909445 · Space group: P-1 (#2)

Basic Information

Formula
CdAgH2F8
Alex-ID
agm004909445
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
159.83
ų
Cell a
5.0119
Å
Cell b
4.8085
Å
Cell c
6.9203
Å
α angle
89.99
°
β angle
97.59
°
γ angle
75.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdAgH2F8
Cd
1.00 · 8.3%
Ag
1.00 · 8.3%
H
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-1.6875
eV/atom
Corrected total energy
-41.8691
eV
Raw total energy
-41.8691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0578
eV
DOS at Fermi level
3.3424
Total magnetisation
1.0632
μB

Additional Information

Prototype ID

ABC2D8_601_spg2

Decomposition

CdH2F6 AgF3 CdH6F8 CdAg2F8

Computed at

2023-01-01 22:27:18.170996

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: agm004909445).

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 agm004909445
data_agm004909445
_cell_length_a     5.01191
_cell_length_b     4.80850
_cell_length_c     6.92033
_cell_angle_alpha  89.99414
_cell_angle_beta   97.59021
_cell_angle_gamma  75.33158
_cell_volume       159.83116
_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
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  H1 H 0.46272 0.26853 0.65303 1.00000
  H2 H 0.53728 0.73147 0.34697 1.00000
  F1 F 0.26347 0.78487 0.26986 1.00000
  F2 F 0.76185 0.74062 0.99352 1.00000
  F3 F 0.79784 0.21055 0.20910 1.00000
  F4 F 0.73653 0.21513 0.73014 1.00000
  F5 F 0.23815 0.25938 0.00648 1.00000
  F6 F 0.20216 0.78945 0.79090 1.00000
  F7 F 0.71786 0.69084 0.44099 1.00000
  F8 F 0.28214 0.30916 0.55901 1.00000
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