Navigation

HEAS Data Platform · Materials Science Database

NaFePCO7

Alexandria ALEX

Alex-ID: agm005244622 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
NaFePCO7
Alex-ID
agm005244622
Elements
5
Sites
22
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
314.36
ų
Cell a
6.4433
Å
Cell b
5.2204
Å
Cell c
9.3513
Å
α angle
88.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaFePCO7
Na
2.00 · 9.1%
Fe
2.00 · 9.1%
P
2.00 · 9.1%
C
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0697
eV/atom
Formation energy
-2.1155
eV/atom
Corrected total energy
-164.7871
eV
Raw total energy
-149.4890
eV

Electronic Structure

Indirect band gap
0.0930
eV
Direct band gap
0.1020
eV
DOS at Fermi level
7.6606
Total magnetisation
8.1045
μB

Additional Information

Prototype ID

ABCDE7_37_spg4

Decomposition

Na2FePCO7 NaFe(CO3)2 NaFeP2O7 FePO6 CO2

Computed at

2023-05-08 21:42:51.605595

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: agm005244622).

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 agm005244622
data_agm005244622
_cell_length_a     6.44333
_cell_length_b     5.22040
_cell_length_c     9.35128
_cell_angle_alpha  88.03450
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.36153
_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 0.54167 0.76149 0.75757 1.00000
  Na2 Na 0.04167 0.23851 0.24243 1.00000
  Fe1 Fe 0.23655 0.20669 0.64121 1.00000
  Fe2 Fe 0.73655 0.79331 0.35879 1.00000
  P1 P 0.74458 0.28224 0.56880 1.00000
  P2 P 0.24458 0.71776 0.43120 1.00000
  C1 C 0.25104 0.27682 0.90884 1.00000
  C2 C 0.75104 0.72318 0.09116 1.00000
  O1 O 0.73931 0.68515 0.95977 1.00000
  O2 O 0.25398 0.05035 0.85637 1.00000
  O3 O 0.25897 0.46245 0.81239 1.00000
  O4 O 0.93534 0.21651 0.66172 1.00000
  O5 O 0.55170 0.20268 0.65752 1.00000
  O6 O 0.25479 0.85771 0.57485 1.00000
  O7 O 0.73422 0.57706 0.53377 1.00000
  O8 O 0.23422 0.42294 0.46623 1.00000
  O9 O 0.75479 0.14229 0.42515 1.00000
  O10 O 0.05170 0.79732 0.34248 1.00000
  O11 O 0.43534 0.78349 0.33828 1.00000
  O12 O 0.75897 0.53755 0.18761 1.00000
  O13 O 0.75398 0.94965 0.14363 1.00000
  O14 O 0.23931 0.31485 0.04023 1.00000
Get direct link