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CaCrCoF6

Alexandria ALEX

Alex-ID: agm005102385 · Space group: P4_2nm (#102)

Basic Information

Formula
CaCrCoF6
Alex-ID
agm005102385
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
249.11
ų
Cell a
4.9251
Å
Cell b
4.9251
Å
Cell c
10.2701
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCrCoF6
Ca
2.00 · 11.1%
Cr
2.00 · 11.1%
Co
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-3.1189
eV/atom
Corrected total energy
-110.6850
eV
Raw total energy
-102.9110
eV

Electronic Structure

Indirect band gap
1.9012
eV
Direct band gap
1.9012
eV
DOS at Fermi level
0.0000
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

CaCrF5 Co CoF2

Computed at

2022-08-06 16:02:39.751785

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: agm005102385).

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 agm005102385
data_agm005102385
_cell_length_a     4.92506
_cell_length_b     4.92506
_cell_length_c     10.27006
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.11322
_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 0.49963 1.00000
  Ca2 Ca 0.00000 0.00000 0.99963 1.00000
  Cr1 Cr 0.50000 0.50000 0.83134 1.00000
  Cr2 Cr 0.00000 0.00000 0.33134 1.00000
  Co1 Co 0.50000 0.50000 0.16649 1.00000
  Co2 Co 0.00000 0.00000 0.66649 1.00000
  F1 F 0.18255 0.81745 0.50728 1.00000
  F2 F 0.81745 0.18255 0.50728 1.00000
  F3 F 0.31745 0.31745 0.00728 1.00000
  F4 F 0.68255 0.68255 0.00728 1.00000
  F5 F 0.20930 0.79070 0.17057 1.00000
  F6 F 0.79070 0.20930 0.17057 1.00000
  F7 F 0.29070 0.29070 0.67057 1.00000
  F8 F 0.70930 0.70930 0.67057 1.00000
  F9 F 0.79439 0.20561 0.82342 1.00000
  F10 F 0.20561 0.79439 0.82342 1.00000
  F11 F 0.70561 0.70561 0.32342 1.00000
  F12 F 0.29439 0.29439 0.32342 1.00000
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