Navigation

HEAS Data Platform · Materials Science Database

Na2CrFeAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010299241 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Na2CrFeAs2(O4F)2
Alex-ID
agm010299241
Elements
6
Sites
32
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
404.22
ų
Cell a
8.8416
Å
Cell b
6.8346
Å
Cell c
7.5720
Å
α angle
62.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CrFeAs2(O4F)2
Na
4.00 · 12.5%
Cr
2.00 · 6.3%
Fe
2.00 · 6.3%
As
4.00 · 12.5%
O
16.00 · 50.0%
F
4.00 · 12.5%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-2.1892
eV/atom
Corrected total energy
-215.1127
eV
Raw total energy
-194.3841
eV

Electronic Structure

Indirect band gap
2.3481
eV
Direct band gap
2.3481
eV
DOS at Fermi level
0.0000
Total magnetisation
15.9878
μB

Additional Information

Prototype ID

ABC2D2E2F8_14_spg2

Decomposition

Na2CrFeAs2(O4F)2

Computed at

2024-07-31 12:44:57.235716

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: agm010299241).

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 agm010299241
data_agm010299241
_cell_length_a     8.84156
_cell_length_b     6.83465
_cell_length_c     7.57196
_cell_angle_alpha  62.05630
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       404.21701
_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 0.83305 0.74583 0.25410 1.00000
  Na2 Na 0.33305 0.25417 0.24590 1.00000
  Na3 Na 0.66695 0.74583 0.75410 1.00000
  Na4 Na 0.16695 0.25417 0.74590 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  As1 As 0.81287 0.24888 0.74955 1.00000
  As2 As 0.31287 0.75112 0.75045 1.00000
  As3 As 0.68713 0.24888 0.24955 1.00000
  As4 As 0.18713 0.75112 0.25045 1.00000
  O1 O 0.79482 0.01284 0.37668 1.00000
  O2 O 0.56611 0.22661 0.08166 1.00000
  O3 O 0.93432 0.27761 0.91376 1.00000
  O4 O 0.93389 0.22661 0.58166 1.00000
  O5 O 0.70527 0.48535 0.62295 1.00000
  O6 O 0.43432 0.72239 0.58624 1.00000
  O7 O 0.79473 0.48535 0.12295 1.00000
  O8 O 0.29482 0.98716 0.12332 1.00000
  O9 O 0.70518 0.01284 0.87668 1.00000
  O10 O 0.20527 0.51465 0.87705 1.00000
  O11 O 0.56568 0.27761 0.41376 1.00000
  O12 O 0.29473 0.51465 0.37705 1.00000
  O13 O 0.06611 0.77339 0.41834 1.00000
  O14 O 0.06568 0.72239 0.08624 1.00000
  O15 O 0.43389 0.77339 0.91834 1.00000
  O16 O 0.20518 0.98716 0.62332 1.00000
  F1 F 0.92253 0.75367 0.74840 1.00000
  F2 F 0.57747 0.75367 0.24840 1.00000
  F3 F 0.42253 0.24633 0.75160 1.00000
  F4 F 0.07747 0.24633 0.25160 1.00000
Get direct link