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CrCu3F8

Alexandria ALEX

Alex-ID: agm066487683 · Space group: C2/m (#12)

Basic Information

Formula
CrCu3F8
Alex-ID
agm066487683
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.73
ų
Cell a
4.7360
Å
Cell b
4.7360
Å
Cell c
6.5130
Å
α angle
87.22
°
β angle
92.78
°
γ angle
89.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrCu3F8
Cr
1.00 · 8.3%
Cu
3.00 · 25.0%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-2.1381
eV/atom
Corrected total energy
-59.1248
eV
Raw total energy
-57.1118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0342
eV
DOS at Fermi level
5.6149
Total magnetisation
5.0012
μB

Additional Information

Prototype ID

AB3C8_791_spg65

Decomposition

CrCu3F8

Computed at

2025-01-22 11:51:22

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: agm066487683).

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 agm066487683
data_agm066487683
_cell_length_a     4.73597
_cell_length_b     4.73597
_cell_length_c     6.51298
_cell_angle_alpha  87.21645
_cell_angle_beta   92.78355
_cell_angle_gamma  89.44061
_cell_volume       145.72741
_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 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.49652 0.50348 0.75267 1.00000
  Cu3 Cu 0.50348 0.49652 0.24733 1.00000
  F1 F 0.19007 0.19579 0.27263 1.00000
  F2 F 0.29264 0.70736 0.51544 1.00000
  F3 F 0.80421 0.80993 0.27263 1.00000
  F4 F 0.80993 0.80421 0.72737 1.00000
  F5 F 0.70736 0.29264 0.48456 1.00000
  F6 F 0.19579 0.19007 0.72737 1.00000
  F7 F 0.29548 0.70452 0.01820 1.00000
  F8 F 0.70452 0.29548 0.98180 1.00000
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