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SrTiCo(P2O7)2

Alexandria ALEX

Alex-ID: agm011024061 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
SrTiCo(P2O7)2
Alex-ID
agm011024061
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
283.54
ų
Cell a
4.9677
Å
Cell b
7.3104
Å
Cell c
8.1259
Å
α angle
89.50
°
β angle
88.72
°
γ angle
73.96
°

Composition

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

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
-2.8101
eV/atom
Corrected total energy
-166.7750
eV
Raw total energy
-155.0689
eV

Electronic Structure

Indirect band gap
1.6035
eV
Direct band gap
1.6317
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABCD4E14_1_spg1

Decomposition

SrCoP2O7 TiP2O7

Computed at

2024-04-14 09:35:45

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: agm011024061).

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 agm011024061
data_agm011024061
_cell_length_a     4.96766
_cell_length_b     7.31038
_cell_length_c     8.12586
_cell_angle_alpha  89.50209
_cell_angle_beta   88.72302
_cell_angle_gamma  73.96052
_cell_volume       283.53576
_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
  Sr1 Sr 0.16504 0.24552 0.45158 1.00000
  Ti1 Ti 0.77170 0.73882 0.51091 1.00000
  Co1 Co 0.21784 0.26048 0.00219 1.00000
  P1 P 0.61247 0.48699 0.20116 1.00000
  P2 P 0.75309 0.12391 0.75948 1.00000
  P3 P 0.23810 0.86336 0.26103 1.00000
  P4 P 0.37638 0.51543 0.71287 1.00000
  O1 O 0.97994 0.80426 0.32261 1.00000
  O2 O 0.78608 0.95820 0.63186 1.00000
  O3 O 0.83868 0.42524 0.07330 1.00000
  O4 O 0.73468 0.51737 0.37381 1.00000
  O5 O 0.57216 0.64337 0.68582 1.00000
  O6 O 0.41510 0.88431 0.41475 1.00000
  O7 O 0.43044 0.70172 0.14869 1.00000
  O8 O 0.54834 0.30044 0.64558 1.00000
  O9 O 0.59684 0.09889 0.91381 1.00000
  O10 O 0.41358 0.36256 0.22524 1.00000
  O11 O 0.28138 0.49957 0.88583 1.00000
  O12 O 0.13598 0.56559 0.58586 1.00000
  O13 O 0.15786 0.05272 0.17411 1.00000
  O14 O 0.02981 0.17332 0.76941 1.00000
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