NaCr2As2(O4F)2

Alexandria ALEX

Alex-ID: agm010343701 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

NaCr2As2(O4F)2

Alex-ID

agm010343701

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

389.02

Å³

Cell a

6.7588

Cell b

7.9270

Cell c

7.9340

α angle

66.24

β angle

89.25

γ angle

89.46

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaCr2As2(O4F)2

2.00 · 6.7%

4.00 · 13.3%

16.00 · 53.3%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.0393

eV/atom

Formation energy

-2.0936

eV/atom

Corrected total energy

-207.5517

Raw total energy

-188.2630

Electronic Structure

Indirect band gap

0.1306

Direct band gap

0.1306

DOS at Fermi level

4.0392

Total magnetisation

9.9999

μB

Additional Information

Prototype ID

AB2C2D2E8_34_spg2

Decomposition

NaO8 NaCr2As5O16 NaCrAsO4F CrAsO4 CrOF3

Computed at

2025-01-06 20:01:40

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: agm010343701).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010343701
data_agm010343701
_cell_length_a     6.75876
_cell_length_b     7.92698
_cell_length_c     7.93401
_cell_angle_alpha  66.24383
_cell_angle_beta   89.24871
_cell_angle_gamma  89.45729
_cell_volume       389.02185
_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 0.12729 0.54445 0.20286 1.00000
  Na2 Na 0.87271 0.45555 0.79714 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
  Cr3 Cr 0.26000 0.75800 0.73934 1.00000
  Cr4 Cr 0.74000 0.24200 0.26066 1.00000
  As1 As 0.12249 0.18803 0.56657 1.00000
  As2 As 0.37316 0.31319 0.94161 1.00000
  As3 As 0.62684 0.68681 0.05839 1.00000
  As4 As 0.87751 0.81197 0.43343 1.00000
  O1 O 0.25574 0.10838 0.97503 1.00000
  O2 O 0.29778 0.01917 0.60525 1.00000
  O3 O 0.20066 0.48879 0.89493 1.00000
  O4 O 0.99390 0.77223 0.63855 1.00000
  O5 O 0.22740 0.39748 0.52424 1.00000
  O6 O 0.54750 0.36269 0.77074 1.00000
  O7 O 0.04832 0.85052 0.25635 1.00000
  O8 O 0.52128 0.72122 0.85100 1.00000
  O9 O 0.47872 0.27878 0.14900 1.00000
  O10 O 0.95168 0.14948 0.74365 1.00000
  O11 O 0.45250 0.63731 0.22926 1.00000
  O12 O 0.77260 0.60252 0.47576 1.00000
  O13 O 0.00610 0.22777 0.36145 1.00000
  O14 O 0.79934 0.51121 0.10507 1.00000
  O15 O 0.70222 0.98083 0.39475 1.00000
  O16 O 0.74426 0.89162 0.02497 1.00000
  F1 F 0.12756 0.80539 0.94319 1.00000
  F2 F 0.62137 0.29293 0.45876 1.00000
  F3 F 0.37863 0.70707 0.54124 1.00000
  F4 F 0.87244 0.19461 0.05681 1.00000

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