Navigation

HEAS Data Platform · Materials Science Database

LiPr2Ta2Cl2O7

Alexandria ALEX

Alex-ID: agm005226738 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LiPr2Ta2Cl2O7
Alex-ID
agm005226738
Elements
5
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.95
ų
Cell a
8.0704
Å
Cell b
8.0704
Å
Cell c
7.0314
Å
α angle
66.41
°
β angle
66.41
°
γ angle
29.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPr2Ta2Cl2O7
Li
1.00 · 7.1%
Pr
2.00 · 14.3%
Ta
2.00 · 14.3%
Cl
2.00 · 14.3%
O
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-3.2500
eV/atom
Corrected total energy
-117.9026
eV
Raw total energy
-112.9866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
3.2530
Total magnetisation
0.0075
μB

Additional Information

Prototype ID

AB2C2D2E7_5_spg12

Decomposition

PrTaO4 Pr2Ta2Cl2O7 PrCl3 LiCl Ta

Computed at

2023-05-06 16:31:43.532050

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: agm005226738).

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 agm005226738
data_agm005226738
_cell_length_a     8.07045
_cell_length_b     8.07045
_cell_length_c     7.03144
_cell_angle_alpha  66.40562
_cell_angle_beta   66.40562
_cell_angle_gamma  29.12478
_cell_volume       202.94819
_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
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.30923 0.30923 0.15481 1.00000
  Pr2 Pr 0.69077 0.69077 0.84519 1.00000
  Ta1 Ta 0.96491 0.96491 0.80815 1.00000
  Ta2 Ta 0.03509 0.03509 0.19185 1.00000
  Cl1 Cl 0.67918 0.67918 0.43749 1.00000
  Cl2 Cl 0.32082 0.32082 0.56251 1.00000
  O1 O 0.45877 0.45877 0.81485 1.00000
  O2 O 0.54123 0.54123 0.18515 1.00000
  O3 O 0.91826 0.91826 0.14906 1.00000
  O4 O 0.00000 0.00000 0.50000 1.00000
  O5 O 0.82381 0.82381 0.93115 1.00000
  O6 O 0.08174 0.08174 0.85094 1.00000
  O7 O 0.17619 0.17619 0.06885 1.00000
Get direct link