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PaTcAgO6

Alexandria ALEX

Alex-ID: agm005069005 · Space group: Imma (#74)

Basic Information

Formula
PaTcAgO6
Alex-ID
agm005069005
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
321.71
ų
Cell a
8.0625
Å
Cell b
7.3317
Å
Cell c
7.7012
Å
α angle
118.43
°
β angle
121.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTcAgO6
Pa
2.00 · 11.1%
Tc
2.00 · 11.1%
Ag
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2259
eV/atom
Formation energy
-2.2805
eV/atom
Corrected total energy
-145.9798
eV
Raw total energy
-137.5523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.6183
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

ABCD6_210_spg74

Decomposition

Pa2O5 TcAgO4 TcO2 Ag

Computed at

2022-08-09 22:15:26.890790

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: agm005069005).

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 agm005069005
data_agm005069005
_cell_length_a     8.06251
_cell_length_b     7.33174
_cell_length_c     7.70121
_cell_angle_alpha  118.42526
_cell_angle_beta   121.56446
_cell_angle_gamma  90.00000
_cell_volume       321.70833
_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
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.96143 0.71143 0.92287 1.00000
  Ag2 Ag 0.03857 0.28857 0.07713 1.00000
  O1 O 0.46021 0.71021 0.92043 1.00000
  O2 O 0.83904 0.08904 0.67808 1.00000
  O3 O 0.79083 0.07468 0.24101 1.00000
  O4 O 0.45019 0.66634 0.24101 1.00000
  O5 O 0.45019 0.07468 0.24101 1.00000
  O6 O 0.79083 0.66634 0.24101 1.00000
  O7 O 0.53979 0.28979 0.07957 1.00000
  O8 O 0.16096 0.91096 0.32192 1.00000
  O9 O 0.20917 0.92532 0.75899 1.00000
  O10 O 0.54981 0.33366 0.75899 1.00000
  O11 O 0.54981 0.92532 0.75899 1.00000
  O12 O 0.20917 0.33366 0.75899 1.00000
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