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Cr2H5F2

Alexandria ALEX

Alex-ID: agm007189797 · Space group: P-1 (#2)

Basic Information

Formula
Cr2H5F2
Alex-ID
agm007189797
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
102.24
ų
Cell a
3.0164
Å
Cell b
3.0181
Å
Cell c
12.8022
Å
α angle
96.59
°
β angle
85.79
°
γ angle
117.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2H5F2
Cr
2.00 · 22.2%
H
5.00 · 55.6%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3344
eV/atom
Formation energy
-0.6590
eV/atom
Corrected total energy
-44.2175
eV
Raw total energy
-40.1915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
0.9683
Total magnetisation
9.0017
μB

Additional Information

Prototype ID

A2B2C5_160_spg12

Decomposition

H9F CrH CrF2

Computed at

2024-07-09 19:35:07.747202

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: agm007189797).

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 agm007189797
data_agm007189797
_cell_length_a     3.01637
_cell_length_b     3.01806
_cell_length_c     12.80217
_cell_angle_alpha  96.59048
_cell_angle_beta   85.78704
_cell_angle_gamma  117.95142
_cell_volume       102.24382
_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 0.31302 0.72019 0.10689 1.00000
  Cr2 Cr 0.68698 0.27981 0.89311 1.00000
  H1 H 0.02663 0.96423 0.60874 1.00000
  H2 H 0.97337 0.03577 0.39126 1.00000
  H3 H 0.35460 0.59403 0.83610 1.00000
  H4 H 0.64540 0.40597 0.16390 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  F1 F 0.16007 0.85480 0.39063 1.00000
  F2 F 0.83993 0.14520 0.60937 1.00000
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