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Cs2FePCO7

Alexandria ALEX

Alex-ID: agm010912295 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Cs2FePCO7
Alex-ID
agm010912295
Elements
5
Sites
24
Space group
P-1 (#2)
Crystal system
triclinic
Volume
485.17
ų
Cell a
5.1236
Å
Cell b
10.0601
Å
Cell c
9.4528
Å
α angle
85.47
°
β angle
88.79
°
γ angle
87.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2FePCO7
Cs
4.00 · 16.7%
Fe
2.00 · 8.3%
P
2.00 · 8.3%
C
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3162
eV/atom
Corrected total energy
-174.6231
eV
Raw total energy
-159.3250
eV

Electronic Structure

Indirect band gap
2.3613
eV
Direct band gap
2.3669
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9662
μB

Additional Information

Prototype ID

ABCD2E7_105_spg2

Decomposition

Cs2FePCO7

Computed at

2024-05-02 23:55:24.054420

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: agm010912295).

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 agm010912295
data_agm010912295
_cell_length_a     5.12357
_cell_length_b     10.06005
_cell_length_c     9.45281
_cell_angle_alpha  85.47275
_cell_angle_beta   88.78774
_cell_angle_gamma  87.49140
_cell_volume       485.16755
_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
  Cs1 Cs 0.27805 0.47277 0.24375 1.00000
  Cs2 Cs 0.23159 0.07732 0.17092 1.00000
  Cs3 Cs 0.72195 0.52723 0.75625 1.00000
  Cs4 Cs 0.76841 0.92268 0.82908 1.00000
  Fe1 Fe 0.79142 0.84178 0.37917 1.00000
  Fe2 Fe 0.20858 0.15822 0.62083 1.00000
  P1 P 0.71118 0.17810 0.42458 1.00000
  P2 P 0.28882 0.82190 0.57542 1.00000
  C1 C 0.73948 0.72827 0.15665 1.00000
  C2 C 0.26052 0.27173 0.84335 1.00000
  O1 O 0.29016 0.32815 0.95506 1.00000
  O2 O 0.75689 0.86032 0.16057 1.00000
  O3 O 0.75511 0.66548 0.28472 1.00000
  O4 O 0.73118 0.03462 0.37122 1.00000
  O5 O 0.82167 0.27819 0.31428 1.00000
  O6 O 0.15388 0.82559 0.42661 1.00000
  O7 O 0.41324 0.21184 0.45425 1.00000
  O8 O 0.58676 0.78816 0.54575 1.00000
  O9 O 0.84612 0.17441 0.57339 1.00000
  O10 O 0.17833 0.72181 0.68572 1.00000
  O11 O 0.26882 0.96538 0.62878 1.00000
  O12 O 0.24489 0.33452 0.71528 1.00000
  O13 O 0.24311 0.13968 0.83943 1.00000
  O14 O 0.70984 0.67185 0.04494 1.00000
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