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Cr4Cl8F

Alexandria ALEX

Alex-ID: agm097730005 · Space group: P1 (#1)

Basic Information

Formula
Cr4Cl8F
Alex-ID
agm097730005
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
353.90
ų
Cell a
3.4637
Å
Cell b
11.0219
Å
Cell c
11.0912
Å
α angle
122.17
°
β angle
94.20
°
γ angle
80.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr4Cl8F
Cr
4.00 · 30.8%
Cl
8.00 · 61.5%
F
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-1.6505
eV/atom
Corrected total energy
-71.4018
eV
Raw total energy
-63.3498
eV

Electronic Structure

Indirect band gap
0.8610
eV
Direct band gap
0.9224
eV
DOS at Fermi level
-0.0753
Total magnetisation
15.0000
μB

Additional Information

Prototype ID

AB4C8_1382_spg1

Decomposition

Cr2Cl3F CrCl3 Cr

Computed at

2025-06-15 11:25:47

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: agm097730005).

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 agm097730005
data_agm097730005
_cell_length_a     3.46369
_cell_length_b     11.02194
_cell_length_c     11.09116
_cell_angle_alpha  122.17195
_cell_angle_beta   94.20432
_cell_angle_gamma  80.92740
_cell_volume       353.89508
_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 0.15125 0.81905 0.91201 1.00000
  Cr2 Cr 0.34431 0.36891 0.85063 1.00000
  Cr3 Cr 0.65841 0.57680 0.42498 1.00000
  Cr4 Cr 0.93511 0.03458 0.52225 1.00000
  Cl1 Cl 0.41112 0.00697 0.36313 1.00000
  Cl2 Cl 0.88222 0.35968 0.99410 1.00000
  Cl3 Cl 0.81495 0.35319 0.69145 1.00000
  Cl4 Cl 0.65654 0.72102 0.72653 1.00000
  Cl5 Cl 0.23365 0.40805 0.38442 1.00000
  Cl6 Cl 0.07923 0.73339 0.42515 1.00000
  Cl7 Cl 0.25003 0.61839 0.97440 1.00000
  Cl8 Cl 0.45110 0.08858 0.70474 1.00000
  F1 F 0.63206 0.91139 0.02621 1.00000
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