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NaCrPO4F

Alexandria ALEX

Alex-ID: agm010306779 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
NaCrPO4F
Alex-ID
agm010306779
Elements
5
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
185.79
ų
Cell a
5.4041
Å
Cell b
5.4067
Å
Cell c
7.2960
Å
α angle
105.50
°
β angle
105.67
°
γ angle
104.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCrPO4F
Na
2.00 · 12.5%
Cr
2.00 · 12.5%
P
2.00 · 12.5%
O
8.00 · 50.0%
F
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7251
eV/atom
Corrected total energy
-118.8128
eV
Raw total energy
-109.1685
eV

Electronic Structure

Indirect band gap
2.3521
eV
Direct band gap
2.3687
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9973
μB

Additional Information

Prototype ID

ABCDE4_4_spg2

Decomposition

NaCrPO4F

Computed at

2024-07-30 15:39:08.147970

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: agm010306779).

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 agm010306779
data_agm010306779
_cell_length_a     5.40412
_cell_length_b     5.40669
_cell_length_c     7.29601
_cell_angle_alpha  105.49815
_cell_angle_beta   105.66805
_cell_angle_gamma  104.25178
_cell_volume       185.78648
_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 0.66150 0.33774 0.75442 1.00000
  Na2 Na 0.33850 0.66226 0.24558 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  P1 P 0.31422 0.68520 0.75101 1.00000
  P2 P 0.68578 0.31480 0.24899 1.00000
  O1 O 0.60832 0.75814 0.90323 1.00000
  O2 O 0.39168 0.24186 0.09677 1.00000
  O3 O 0.31173 0.88980 0.63532 1.00000
  O4 O 0.68827 0.11020 0.36468 1.00000
  O5 O 0.24233 0.39159 0.60005 1.00000
  O6 O 0.75767 0.60841 0.39995 1.00000
  O7 O 0.89032 0.31299 0.13311 1.00000
  O8 O 0.10968 0.68701 0.86689 1.00000
  F1 F 0.08440 0.92058 0.25117 1.00000
  F2 F 0.91560 0.07942 0.74883 1.00000
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