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Na3CrFeAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010289974 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Na3CrFeAs2(O4F)2
Alex-ID
agm010289974
Elements
6
Sites
17
Space group
P-1 (#2)
Crystal system
triclinic
Volume
223.84
ų
Cell a
5.5963
Å
Cell b
5.7997
Å
Cell c
7.8461
Å
α angle
108.02
°
β angle
107.31
°
γ angle
97.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3CrFeAs2(O4F)2
Na
3.00 · 17.6%
Cr
1.00 · 5.9%
Fe
1.00 · 5.9%
As
2.00 · 11.8%
O
8.00 · 47.1%
F
2.00 · 11.8%

Energy & Stability

Energy above hull
0.0620
eV/atom
Formation energy
-2.1446
eV/atom
Corrected total energy
-110.3080
eV
Raw total energy
-99.9436
eV

Electronic Structure

Indirect band gap
2.2192
eV
Direct band gap
2.2192
eV
DOS at Fermi level
0.0000
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

ABC2D2E3F8_0_spg1

Decomposition

Na3Cr2(AsO4)3 Na2FeAsO4F As2O3 Na2CrFeAs2(O4F)2 Cr2FeO4 Na3CrF6

Computed at

2024-04-10 11:20:49.336996

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: agm010289974).

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 agm010289974
data_agm010289974
_cell_length_a     5.59635
_cell_length_b     5.79972
_cell_length_c     7.84611
_cell_angle_alpha  108.01803
_cell_angle_beta   107.30982
_cell_angle_gamma  97.77907
_cell_volume       223.83700
_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 0.59197 0.24966 0.16372 1.00000
  Na2 Na 0.00000 0.50000 0.50000 1.00000
  Na3 Na 0.40803 0.75034 0.83628 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  As1 As 0.35915 0.68988 0.25030 1.00000
  As2 As 0.64085 0.31012 0.74970 1.00000
  O1 O 0.22508 0.38098 0.10949 1.00000
  O2 O 0.23204 0.77903 0.42984 1.00000
  O3 O 0.68625 0.69866 0.35255 1.00000
  O4 O 0.67286 0.12086 0.88178 1.00000
  O5 O 0.32714 0.87914 0.11822 1.00000
  O6 O 0.31375 0.30134 0.64745 1.00000
  O7 O 0.76796 0.22097 0.57016 1.00000
  O8 O 0.77492 0.61902 0.89051 1.00000
  F1 F 0.06248 0.89505 0.72387 1.00000
  F2 F 0.93752 0.10495 0.27613 1.00000
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