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NaCr4F12

Alexandria ALEX

Alex-ID: agm099554271 · Space group: Pm (#6)

Basic Information

Formula
NaCr4F12
Alex-ID
agm099554271
Elements
3
Sites
17
Space group
Pm (#6)
Crystal system
monoclinic
Volume
250.17
ų
Cell a
7.3091
Å
Cell b
3.9091
Å
Cell c
8.9900
Å
α angle
90.00
°
β angle
76.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCr4F12
Na
1.00 · 5.9%
Cr
4.00 · 23.5%
F
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
-2.9836
eV/atom
Corrected total energy
-107.5802
eV
Raw total energy
-99.5282
eV

Electronic Structure

Indirect band gap
1.0937
eV
Direct band gap
1.2075
eV
DOS at Fermi level
-0.0164
Total magnetisation
13.0000
μB

Additional Information

Prototype ID

AB4C12_1044_spg6

Decomposition

NaCrF4 CrF2 CrF3

Computed at

2025-04-14 23:18:29

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: agm099554271).

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 agm099554271
data_agm099554271
_cell_length_a     7.30915
_cell_length_b     3.90914
_cell_length_c     8.98995
_cell_angle_alpha  90.00000
_cell_angle_beta   76.88988
_cell_angle_gamma  90.00000
_cell_volume       250.17007
_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
  Na1 Na 0.23099 0.00000 0.61333 1.00000
  Cr1 Cr 0.95809 0.50000 0.93735 1.00000
  Cr2 Cr 0.51120 0.50000 0.78388 1.00000
  Cr3 Cr 0.10982 0.50000 0.30963 1.00000
  Cr4 Cr 0.60651 0.50000 0.31851 1.00000
  F1 F 0.10675 0.50000 0.09111 1.00000
  F2 F 0.73078 0.50000 0.09883 1.00000
  F3 F 0.12518 0.50000 0.51503 1.00000
  F4 F 0.48718 0.50000 0.53221 1.00000
  F5 F 0.96658 0.00000 0.92458 1.00000
  F6 F 0.48575 0.00000 0.78627 1.00000
  F7 F 0.11213 0.00000 0.30940 1.00000
  F8 F 0.60119 0.00000 0.31929 1.00000
  F9 F 0.20714 0.50000 0.79272 1.00000
  F10 F 0.79000 0.50000 0.79600 1.00000
  F11 F 0.38042 0.50000 0.24054 1.00000
  F12 F 0.84033 0.50000 0.38131 1.00000
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