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PaTlTcO6

Alexandria ALEX

Alex-ID: agm005069578 · Space group: Imma (#74)

Basic Information

Formula
PaTlTcO6
Alex-ID
agm005069578
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
319.17
ų
Cell a
7.9083
Å
Cell b
7.3783
Å
Cell c
7.6919
Å
α angle
118.66
°
β angle
120.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTlTcO6
Pa
2.00 · 11.1%
Tl
2.00 · 11.1%
Tc
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1330
eV/atom
Formation energy
-2.5200
eV/atom
Corrected total energy
-149.3197
eV
Raw total energy
-140.8922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6881
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

TlTcO4 PaTlO3 Pa2O5 TcO2

Computed at

2022-12-18 10:28:16.675952

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: agm005069578).

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 agm005069578
data_agm005069578
_cell_length_a     7.90828
_cell_length_b     7.37825
_cell_length_c     7.69195
_cell_angle_alpha  118.65986
_cell_angle_beta   120.93477
_cell_angle_gamma  90.00000
_cell_volume       319.17206
_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 0.00000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.90755 0.65755 0.81510 1.00000
  Tl2 Tl 0.09245 0.34245 0.18490 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.50000 0.00000 0.00000 1.00000
  O1 O 0.46312 0.71312 0.92624 1.00000
  O2 O 0.83538 0.08538 0.67076 1.00000
  O3 O 0.79423 0.07858 0.24073 1.00000
  O4 O 0.44651 0.66215 0.24073 1.00000
  O5 O 0.44651 0.07858 0.24073 1.00000
  O6 O 0.79423 0.66215 0.24073 1.00000
  O7 O 0.53688 0.28688 0.07376 1.00000
  O8 O 0.16462 0.91462 0.32924 1.00000
  O9 O 0.20577 0.92142 0.75927 1.00000
  O10 O 0.55349 0.33785 0.75927 1.00000
  O11 O 0.55349 0.92142 0.75927 1.00000
  O12 O 0.20577 0.33785 0.75927 1.00000
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