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NaCrF4

Alexandria ALEX

Alex-ID: agm002270592 · Space group: P-1 (#2)

Basic Information

Formula
NaCrF4
Alex-ID
agm002270592
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
162.76
ų
Cell a
5.4406
Å
Cell b
7.9093
Å
Cell c
7.3797
Å
α angle
38.07
°
β angle
57.37
°
γ angle
59.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCrF4
Cr
2.00 · 16.7%
F
8.00 · 66.7%
Na
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-3.0436
eV/atom
Corrected total energy
-69.7719
eV
Raw total energy
-65.7459
eV

Electronic Structure

Indirect band gap
2.7303
eV
Direct band gap
2.7350
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC4_57_spg2

Decomposition

NaCrF4

Computed at

2018-11-03 09:13:42

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: agm002270592).

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 agm002270592
data_agm002270592
_cell_length_a     5.44060
_cell_length_b     7.90927
_cell_length_c     7.37971
_cell_angle_alpha  38.07380
_cell_angle_beta   57.37010
_cell_angle_gamma  59.45050
_cell_volume       162.76108
_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 0.00001 0.49999 0.49999 1.00000
  Cr2 Cr 0.50002 0.99999 0.99998 1.00000
  F1 F 0.78521 0.66251 0.23235 1.00000
  F2 F 0.26354 0.78170 0.12589 1.00000
  F3 F 0.75272 0.03509 0.67269 1.00000
  F4 F 0.26774 0.27807 0.41873 1.00000
  F5 F 0.24728 0.96490 0.32731 1.00000
  F6 F 0.73226 0.72193 0.58127 1.00000
  F7 F 0.21479 0.33749 0.76764 1.00000
  F8 F 0.73646 0.21830 0.87411 1.00000
  Na1 Na 0.77446 0.17469 0.25806 1.00000
  Na2 Na 0.22554 0.82530 0.74193 1.00000
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