Navigation

HEAS Data Platform · Materials Science Database

Cr3CoF12

Alexandria ALEX

Alex-ID: agm077301346 · Space group: P-1 (#2)

Basic Information

Formula
Cr3CoF12
Alex-ID
agm077301346
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
206.47
ų
Cell a
5.1334
Å
Cell b
5.3947
Å
Cell c
7.4558
Å
α angle
89.62
°
β angle
89.86
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3CoF12
Cr
3.00 · 18.8%
Co
1.00 · 6.3%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.8279
eV/atom
Corrected total energy
-98.2876
eV
Raw total energy
-90.3746
eV

Electronic Structure

Indirect band gap
0.9637
eV
Direct band gap
0.9637
eV
DOS at Fermi level
-0.0353
Total magnetisation
13.0000
μB

Additional Information

Prototype ID

AB3C12_6_spg1

Decomposition

Cr3CoF12

Computed at

2025-01-14 12:44:13

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: agm077301346).

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 agm077301346
data_agm077301346
_cell_length_a     5.13336
_cell_length_b     5.39472
_cell_length_c     7.45582
_cell_angle_alpha  89.61902
_cell_angle_beta   89.85879
_cell_angle_gamma  89.96482
_cell_volume       206.46876
_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
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Cr3 Cr 0.00000 0.50000 0.00000 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  F1 F 0.89132 0.47948 0.25005 1.00000
  F2 F 0.79317 0.20525 0.94825 1.00000
  F3 F 0.20683 0.79475 0.05175 1.00000
  F4 F 0.10868 0.52052 0.74995 1.00000
  F5 F 0.19211 0.80250 0.44591 1.00000
  F6 F 0.39207 0.02074 0.75036 1.00000
  F7 F 0.60793 0.97926 0.24964 1.00000
  F8 F 0.80789 0.19750 0.55409 1.00000
  F9 F 0.69796 0.70696 0.94779 1.00000
  F10 F 0.30772 0.30313 0.44572 1.00000
  F11 F 0.69228 0.69687 0.55428 1.00000
  F12 F 0.30204 0.29304 0.05221 1.00000
Get direct link