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Pa2TlCdO8

Alexandria ALEX

Alex-ID: agm004896743 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula
Pa2TlCdO8
Alex-ID
agm004896743
Elements
4
Sites
12
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
163.76
ų
Cell a
5.4910
Å
Cell b
5.4910
Å
Cell c
6.6765
Å
α angle
114.28
°
β angle
114.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2TlCdO8
Pa
2.00 · 16.7%
Tl
1.00 · 8.3%
Cd
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
-2.7714
eV/atom
Corrected total energy
-95.2101
eV
Raw total energy
-89.5918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
8.1812
Total magnetisation
1.0368
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

Tl2CdO4 PaTlO4 Pa2Cd2O7 PaO6

Computed at

2023-01-01 22:23:28.562255

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: agm004896743).

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 agm004896743
data_agm004896743
_cell_length_a     5.49102
_cell_length_b     5.49102
_cell_length_c     6.67650
_cell_angle_alpha  114.28149
_cell_angle_beta   114.28149
_cell_angle_gamma  90.00000
_cell_volume       163.76375
_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
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Pa2 Pa 0.25000 0.75000 0.50000 1.00000
  Tl1 Tl 0.75000 0.25000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  O1 O 0.86273 0.87921 0.28790 1.00000
  O2 O 0.42517 0.40869 0.28790 1.00000
  O3 O 0.60792 0.67363 0.78651 1.00000
  O4 O 0.17860 0.11288 0.78651 1.00000
  O5 O 0.88712 0.39208 0.21349 1.00000
  O6 O 0.32637 0.82140 0.21349 1.00000
  O7 O 0.12079 0.57483 0.71210 1.00000
  O8 O 0.59131 0.13727 0.71210 1.00000
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