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Cs2PrTa2O7

Alexandria ALEX

Alex-ID: agm034250819 · Space group: Imm2 (#44)

Basic Information

Formula
Cs2PrTa2O7
Alex-ID
agm034250819
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
252.15
ų
Cell a
16.0888
Å
Cell b
16.0888
Å
Cell c
3.9919
Å
α angle
82.83
°
β angle
97.17
°
γ angle
165.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PrTa2O7
Cs
2.00 · 16.7%
Pr
1.00 · 8.3%
Ta
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-3.0944
eV/atom
Corrected total energy
-102.0422
eV
Raw total energy
-97.1262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
3.3838
Total magnetisation
0.2143
μB

Additional Information

Prototype ID

AB2C2D7_13_spg12

Decomposition

Pr3TaO7 Cs8Ta6O19 Cs3TaO4 Ta

Computed at

2025-01-29 03:34:26

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: agm034250819).

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 agm034250819
data_agm034250819
_cell_length_a     16.08878
_cell_length_b     16.08878
_cell_length_c     3.99194
_cell_angle_alpha  82.82538
_cell_angle_beta   97.17462
_cell_angle_gamma  165.76043
_cell_volume       252.14901
_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
  Cs1 Cs 0.16662 0.83338 0.16734 1.00000
  Cs2 Cs 0.83769 0.16231 0.83640 1.00000
  Pr1 Pr 0.00214 0.99786 0.97206 1.00000
  Ta1 Ta 0.43403 0.56597 0.42923 1.00000
  Ta2 Ta 0.57024 0.42976 0.56640 1.00000
  O1 O 0.50213 0.49787 0.51958 1.00000
  O2 O 0.62836 0.37164 0.63054 1.00000
  O3 O 0.37591 0.62409 0.37649 1.00000
  O4 O 0.55883 0.44117 0.05877 1.00000
  O5 O 0.05861 0.94139 0.55615 1.00000
  O6 O 0.94567 0.05433 0.44236 1.00000
  O7 O 0.44542 0.55458 0.94451 1.00000
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