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PmTa2O6

Alexandria ALEX

Alex-ID: agm005709243 · Space group: C2/m (#12)

Basic Information

Formula
PmTa2O6
Alex-ID
agm005709243
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.05
ų
Cell a
3.8604
Å
Cell b
7.4798
Å
Cell c
6.1160
Å
α angle
99.44
°
β angle
108.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTa2O6
Pm
1.00 · 11.1%
Ta
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2013
eV/atom
Formation energy
-3.3113
eV/atom
Corrected total energy
-88.0068
eV
Raw total energy
-83.7930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0351
eV
DOS at Fermi level
3.7408
Total magnetisation
1.0198
μB

Additional Information

Prototype ID

AB2C6_127_spg12

Decomposition

PmTa3O9 PmTaO4 Ta

Computed at

2023-07-09 03:03:29.625640

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: agm005709243).

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 agm005709243
data_agm005709243
_cell_length_a     3.86039
_cell_length_b     7.47985
_cell_length_c     6.11595
_cell_angle_alpha  99.43503
_cell_angle_beta   108.39699
_cell_angle_gamma  90.00001
_cell_volume       165.05371
_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
  Pm1 Pm 0.00000 0.50000 0.00000 1.00000
  Ta1 Ta 0.25707 0.18499 0.51414 1.00000
  Ta2 Ta 0.74293 0.81501 0.48586 1.00000
  O1 O 0.12805 0.29278 0.25611 1.00000
  O2 O 0.22962 0.89717 0.45923 1.00000
  O3 O 0.77038 0.10283 0.54077 1.00000
  O4 O 0.40009 0.35476 0.80019 1.00000
  O5 O 0.59991 0.64524 0.19981 1.00000
  O6 O 0.87195 0.70722 0.74389 1.00000
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