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TiFeCo(P2O7)2

Alexandria ALEX

Alex-ID: agm011034844 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
TiFeCo(P2O7)2
Alex-ID
agm011034844
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
277.15
ų
Cell a
5.0811
Å
Cell b
6.8751
Å
Cell c
8.4275
Å
α angle
93.52
°
β angle
89.92
°
γ angle
109.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiFeCo(P2O7)2
Ti
1.00 · 4.8%
Fe
1.00 · 4.8%
Co
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-2.6090
eV/atom
Corrected total energy
-169.3250
eV
Raw total energy
-154.8859
eV

Electronic Structure

Indirect band gap
1.7978
eV
Direct band gap
1.7978
eV
DOS at Fermi level
0.0000
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

ABCD4E14_10_spg1

Decomposition

FeCo2(PO4)2 Fe(PO3)2 TiP2O7

Computed at

2024-05-15 04:52:32.844790

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: agm011034844).

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 agm011034844
data_agm011034844
_cell_length_a     5.08112
_cell_length_b     6.87507
_cell_length_c     8.42752
_cell_angle_alpha  93.51733
_cell_angle_beta   89.91594
_cell_angle_gamma  109.37132
_cell_volume       277.15351
_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
  Ti1 Ti 0.48388 0.27107 0.48432 1.00000
  Fe1 Fe 0.46488 0.69062 0.02879 1.00000
  Co1 Co 0.77547 0.21595 0.88806 1.00000
  P1 P 0.86477 0.47552 0.18308 1.00000
  P2 P 0.18122 0.95300 0.77876 1.00000
  P3 P 0.87958 0.06718 0.27562 1.00000
  P4 P 0.11062 0.50672 0.68931 1.00000
  O1 O 0.18377 0.13481 0.33776 1.00000
  O2 O 0.30574 0.10423 0.65035 1.00000
  O3 O 0.68918 0.47379 0.03299 1.00000
  O4 O 0.70644 0.46822 0.34020 1.00000
  O5 O 0.80267 0.36344 0.66557 1.00000
  O6 O 0.68392 0.08855 0.40985 1.00000
  O7 O 0.87837 0.23797 0.14956 1.00000
  O8 O 0.09936 0.73413 0.67834 1.00000
  O9 O 0.40262 0.96429 0.90658 1.00000
  O10 O 0.15937 0.62239 0.19172 1.00000
  O11 O 0.19481 0.47408 0.85740 1.00000
  O12 O 0.30920 0.47878 0.56027 1.00000
  O13 O 0.78410 0.86446 0.18198 1.00000
  O14 O 0.91524 0.97762 0.84271 1.00000
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