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CaTiCo(P2O7)2

Alexandria ALEX

Alex-ID: agm011016239 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CaTiCo(P2O7)2
Alex-ID
agm011016239
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
287.99
ų
Cell a
5.0891
Å
Cell b
7.0579
Å
Cell c
8.4690
Å
α angle
91.45
°
β angle
92.74
°
γ angle
108.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTiCo(P2O7)2
Ca
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
0.0320
eV/atom
Formation energy
-2.8228
eV/atom
Corrected total energy
-167.3539
eV
Raw total energy
-155.6478
eV

Electronic Structure

Indirect band gap
2.0514
eV
Direct band gap
2.1369
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABCD4E14_10_spg1

Decomposition

CaCoP2O7 TiP2O7

Computed at

2024-04-08 19:01:55

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: agm011016239).

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 agm011016239
data_agm011016239
_cell_length_a     5.08914
_cell_length_b     7.05790
_cell_length_c     8.46902
_cell_angle_alpha  91.44751
_cell_angle_beta   92.73846
_cell_angle_gamma  108.43952
_cell_volume       287.98643
_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
  Ca1 Ca 0.75136 0.20867 0.87775 1.00000
  Ti1 Ti 0.49366 0.27478 0.48808 1.00000
  Co1 Co 0.44875 0.69471 0.04359 1.00000
  P1 P 0.85354 0.47610 0.18817 1.00000
  P2 P 0.18661 0.93412 0.76986 1.00000
  P3 P 0.86907 0.07212 0.28331 1.00000
  P4 P 0.13158 0.51829 0.68085 1.00000
  O1 O 0.17010 0.12966 0.35420 1.00000
  O2 O 0.36882 0.11207 0.67762 1.00000
  O3 O 0.66996 0.48746 0.04196 1.00000
  O4 O 0.69439 0.46233 0.34080 1.00000
  O5 O 0.82408 0.39295 0.64549 1.00000
  O6 O 0.67608 0.09040 0.41305 1.00000
  O7 O 0.87008 0.24563 0.15814 1.00000
  O8 O 0.15329 0.74470 0.65074 1.00000
  O9 O 0.36683 0.91909 0.91753 1.00000
  O10 O 0.14792 0.61379 0.19963 1.00000
  O11 O 0.19979 0.48840 0.85380 1.00000
  O12 O 0.31964 0.46723 0.56256 1.00000
  O13 O 0.77094 0.88091 0.18502 1.00000
  O14 O 0.90870 0.95340 0.80107 1.00000
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