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CsFeP2O7

Alexandria ALEX

Alex-ID: agm013206772 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CsFeP2O7
Alex-ID
agm013206772
Elements
4
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
329.28
ų
Cell a
6.4178
Å
Cell b
6.4427
Å
Cell c
8.4872
Å
α angle
97.59
°
β angle
100.15
°
γ angle
104.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsFeP2O7
Cs
2.00 · 9.1%
Fe
2.00 · 9.1%
P
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-2.5736
eV/atom
Corrected total energy
-166.3125
eV
Raw total energy
-151.0144
eV

Electronic Structure

Indirect band gap
2.4390
eV
Direct band gap
2.4926
eV
DOS at Fermi level
0.0000
Total magnetisation
10.1167
μB

Additional Information

Prototype ID

ABC2D7_82_spg2

Decomposition

CsFeP2O7

Computed at

2024-11-02 16:57:06.226217

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: agm013206772).

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 agm013206772
data_agm013206772
_cell_length_a     6.41775
_cell_length_b     6.44272
_cell_length_c     8.48722
_cell_angle_alpha  97.58961
_cell_angle_beta   100.14998
_cell_angle_gamma  104.14159
_cell_volume       329.28088
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.63739 0.33591 0.75984 1.00000
  Fe2 Fe 0.36261 0.66409 0.24016 1.00000
  P1 P 0.19940 0.48706 0.82002 1.00000
  P2 P 0.80060 0.51294 0.17998 1.00000
  P3 P 0.50593 0.77505 0.66954 1.00000
  P4 P 0.49407 0.22495 0.33046 1.00000
  O1 O 0.32934 0.31911 0.79222 1.00000
  O2 O 0.53219 0.24844 0.51420 1.00000
  O3 O 0.58479 0.01179 0.75878 1.00000
  O4 O 0.33466 0.34902 0.25880 1.00000
  O5 O 0.04430 0.62317 0.25457 1.00000
  O6 O 0.95570 0.37683 0.74543 1.00000
  O7 O 0.41521 0.98821 0.24122 1.00000
  O8 O 0.67066 0.68089 0.20778 1.00000
  O9 O 0.46781 0.75156 0.48580 1.00000
  O10 O 0.73387 0.32790 0.29081 1.00000
  O11 O 0.66534 0.65098 0.74120 1.00000
  O12 O 0.26613 0.67210 0.70919 1.00000
  O13 O 0.24747 0.60654 0.99461 1.00000
  O14 O 0.75253 0.39346 0.00539 1.00000
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