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Pr2Ta2Cl2O7

Alexandria ALEX

Alex-ID: agm003213402 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr2Ta2Cl2O7
Alex-ID
agm003213402
Elements
4
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.17
ų
Cell a
8.0685
Å
Cell b
8.0685
Å
Cell c
6.9660
Å
α angle
67.27
°
β angle
67.27
°
γ angle
28.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ta2Cl2O7
Pr
2.00 · 15.4%
Ta
2.00 · 15.4%
Cl
2.00 · 15.4%
O
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.4318
eV/atom
Corrected total energy
-115.0922
eV
Raw total energy
-110.1761
eV

Electronic Structure

Indirect band gap
3.1029
eV
Direct band gap
3.1320
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C2D7_11_spg12

Decomposition

Pr2Ta2Cl2O7

Computed at

2021-12-04 20:24:29.093575

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: agm003213402).

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 agm003213402
data_agm003213402
_cell_length_a     8.06850
_cell_length_b     8.06850
_cell_length_c     6.96599
_cell_angle_alpha  67.26686
_cell_angle_beta   67.26686
_cell_angle_gamma  28.45687
_cell_volume       198.17202
_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
  Pr1 Pr 0.69165 0.69165 0.83513 1.00000
  Pr2 Pr 0.30835 0.30835 0.16487 1.00000
  Ta1 Ta 0.03484 0.03484 0.20152 1.00000
  Ta2 Ta 0.96516 0.96516 0.79848 1.00000
  Cl1 Cl 0.32049 0.32049 0.56792 1.00000
  Cl2 Cl 0.67951 0.67951 0.43208 1.00000
  O1 O 0.54493 0.54493 0.16559 1.00000
  O2 O 0.45507 0.45507 0.83441 1.00000
  O3 O 0.07998 0.07998 0.84791 1.00000
  O4 O 0.00000 0.00000 0.50000 1.00000
  O5 O 0.17369 0.17369 0.07033 1.00000
  O6 O 0.92002 0.92002 0.15209 1.00000
  O7 O 0.82631 0.82631 0.92967 1.00000
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