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NaCr2As2(O4F)2

Alexandria ALEX

Alex-ID: agm010358336 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
NaCr2As2(O4F)2
Alex-ID
agm010358336
Elements
5
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
195.51
ų
Cell a
5.5920
Å
Cell b
5.4384
Å
Cell c
7.4163
Å
α angle
105.23
°
β angle
107.01
°
γ angle
103.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCr2As2(O4F)2
Na
1.00 · 6.7%
Cr
2.00 · 13.3%
As
2.00 · 13.3%
O
8.00 · 53.3%
F
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-2.0956
eV/atom
Corrected total energy
-103.8053
eV
Raw total energy
-94.1610
eV

Electronic Structure

Indirect band gap
0.2221
eV
Direct band gap
0.2818
eV
DOS at Fermi level
0.8900
Total magnetisation
4.9999
μB

Additional Information

Prototype ID

AB2C2D2E8_29_spg1

Decomposition

NaO8 NaCr2As5O16 NaCrAsO4F CrAsO4 CrOF3

Computed at

2024-07-31 19:19:21.181699

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: agm010358336).

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 agm010358336
data_agm010358336
_cell_length_a     5.59203
_cell_length_b     5.43838
_cell_length_c     7.41630
_cell_angle_alpha  105.23309
_cell_angle_beta   107.00875
_cell_angle_gamma  103.83548
_cell_volume       195.51366
_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 0.32867 0.66868 0.24666 1.00000
  Cr1 Cr 0.00008 0.00003 0.49990 1.00000
  Cr2 Cr 0.99335 0.99652 0.99214 1.00000
  As1 As 0.30651 0.68050 0.75595 1.00000
  As2 As 0.68754 0.31012 0.23775 1.00000
  O1 O 0.62215 0.76486 0.92115 1.00000
  O2 O 0.28691 0.87749 0.60413 1.00000
  O3 O 0.22541 0.35819 0.57984 1.00000
  O4 O 0.91524 0.32260 0.12611 1.00000
  O5 O 0.09649 0.67950 0.88292 1.00000
  O6 O 0.75448 0.63142 0.40792 1.00000
  O7 O 0.68968 0.08598 0.36685 1.00000
  O8 O 0.37020 0.24212 0.07638 1.00000
  F1 F 0.07675 0.92923 0.25199 1.00000
  F2 F 0.91607 0.06886 0.73889 1.00000
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