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TiFeCo(P2O7)2

Alexandria ALEX

Alex-ID: agm011024182 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
TiFeCo(P2O7)2
Alex-ID
agm011024182
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
278.27
ų
Cell a
4.9580
Å
Cell b
6.9053
Å
Cell c
8.5566
Å
α angle
88.89
°
β angle
87.57
°
γ angle
71.95
°

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
0.0247
eV/atom
Formation energy
-2.6270
eV/atom
Corrected total energy
-169.7024
eV
Raw total energy
-155.2634
eV

Electronic Structure

Indirect band gap
1.7354
eV
Direct band gap
1.7494
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

2024-04-09 12:03:11

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: agm011024182).

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 agm011024182
data_agm011024182
_cell_length_a     4.95801
_cell_length_b     6.90528
_cell_length_c     8.55663
_cell_angle_alpha  88.89382
_cell_angle_beta   87.57129
_cell_angle_gamma  71.94543
_cell_volume       278.26829
_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 0.19328 0.28477 0.48143 1.00000
  Fe1 Fe 0.77500 0.75283 0.00838 1.00000
  Co1 Co 0.18594 0.31329 0.86677 1.00000
  P1 P 0.38286 0.49034 0.17561 1.00000
  P2 P 0.22436 0.92705 0.77502 1.00000
  P3 P 0.77919 0.09741 0.28103 1.00000
  P4 P 0.61378 0.51775 0.68623 1.00000
  O1 O 0.03711 0.15766 0.33567 1.00000
  O2 O 0.13098 0.11161 0.66061 1.00000
  O3 O 0.16690 0.48494 0.05248 1.00000
  O4 O 0.25030 0.48720 0.34305 1.00000
  O5 O 0.38620 0.40624 0.67728 1.00000
  O6 O 0.57031 0.11343 0.42345 1.00000
  O7 O 0.62593 0.27082 0.15646 1.00000
  O8 O 0.45816 0.75790 0.67186 1.00000
  O9 O 0.36993 0.00366 0.90657 1.00000
  O10 O 0.51495 0.65638 0.15425 1.00000
  O11 O 0.76341 0.47874 0.84254 1.00000
  O12 O 0.82119 0.47274 0.54490 1.00000
  O13 O 0.87066 0.90105 0.19601 1.00000
  O14 O 0.99072 0.84212 0.82697 1.00000
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