Navigation

HEAS Data Platform · Materials Science Database

CaAgF6

Alexandria ALEX

Alex-ID: agm002389201 · Space group: P-1 (#2)

Basic Information

Formula
CaAgF6
Alex-ID
agm002389201
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
123.50
ų
Cell a
5.4637
Å
Cell b
5.3407
Å
Cell c
6.1011
Å
α angle
60.95
°
β angle
60.04
°
γ angle
56.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAgF6
Ca
1.00 · 12.5%
Ag
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-2.2952
eV/atom
Corrected total energy
-31.7385
eV
Raw total energy
-31.7385
eV

Electronic Structure

Indirect band gap
0.2378
eV
Direct band gap
0.2677
eV
DOS at Fermi level
1.7146
Total magnetisation
1.0275
μB

Additional Information

Prototype ID

ABC6_8_spg148

Decomposition

CaAg2F8 CaF4

Computed at

2019-05-31 16:01:25

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: agm002389201).

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 agm002389201
data_agm002389201
_cell_length_a     5.46369
_cell_length_b     5.34068
_cell_length_c     6.10109
_cell_angle_alpha  60.95429
_cell_angle_beta   60.04051
_cell_angle_gamma  56.86854
_cell_volume       123.49569
_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
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  F1 F 0.77763 0.07800 0.75461 1.00000
  F2 F 0.38909 0.77161 0.76583 1.00000
  F3 F 0.93582 0.61200 0.23097 1.00000
  F4 F 0.61091 0.22839 0.23417 1.00000
  F5 F 0.22237 0.92200 0.24539 1.00000
  F6 F 0.06418 0.38800 0.76903 1.00000
Get direct link