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TiAlCd(P2O7)2

Alexandria ALEX

Alex-ID: agm011034752 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
TiAlCd(P2O7)2
Alex-ID
agm011034752
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
268.30
ų
Cell a
4.8631
Å
Cell b
7.0416
Å
Cell c
8.1904
Å
α angle
90.20
°
β angle
89.56
°
γ angle
106.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiAlCd(P2O7)2
Ti
1.00 · 4.8%
Al
1.00 · 4.8%
Cd
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
-2.7661
eV/atom
Corrected total energy
-161.7059
eV
Raw total energy
-151.8738
eV

Electronic Structure

Indirect band gap
0.1802
eV
Direct band gap
0.2996
eV
DOS at Fermi level
2.9177
Total magnetisation
0.9927
μB

Additional Information

Prototype ID

ABCD4E14_1_spg1

Decomposition

Cd2P2O7 TiP2O7 AlPO4 CdP2 Cd

Computed at

2024-04-08 12:21:23

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: agm011034752).

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 agm011034752
data_agm011034752
_cell_length_a     4.86308
_cell_length_b     7.04164
_cell_length_c     8.19038
_cell_angle_alpha  90.20130
_cell_angle_beta   89.56086
_cell_angle_gamma  106.93849
_cell_volume       268.29627
_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 0.78522 0.27933 0.51077 1.00000
  Al1 Al 0.22675 0.74788 0.99579 1.00000
  Cd1 Cd 0.78866 0.27516 0.08372 1.00000
  P1 P 0.61778 0.52157 0.81053 1.00000
  P2 P 0.78028 0.89537 0.22721 1.00000
  P3 P 0.23550 0.11627 0.74561 1.00000
  P4 P 0.38476 0.51388 0.31008 1.00000
  O1 O 0.97351 0.18458 0.70746 1.00000
  O2 O 0.86357 0.09164 0.32241 1.00000
  O3 O 0.86515 0.55756 0.93702 1.00000
  O4 O 0.71505 0.51073 0.63601 1.00000
  O5 O 0.57832 0.37420 0.30803 1.00000
  O6 O 0.41548 0.10482 0.59335 1.00000
  O7 O 0.43916 0.29190 0.86567 1.00000
  O8 O 0.58468 0.73455 0.35026 1.00000
  O9 O 0.58647 0.92067 0.08256 1.00000
  O10 O 0.42649 0.65346 0.83512 1.00000
  O11 O 0.25700 0.52212 0.13880 1.00000
  O12 O 0.16076 0.46384 0.44420 1.00000
  O13 O 0.16762 0.93730 0.85616 1.00000
  O14 O 0.03662 0.83112 0.17268 1.00000
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