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Ca3PrTa2Cr2O12

Alexandria ALEX

Alex-ID: agm010851134 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ca3PrTa2Cr2O12
Alex-ID
agm010851134
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
248.68
ų
Cell a
5.4968
Å
Cell b
5.6394
Å
Cell c
8.0228
Å
α angle
90.28
°
β angle
90.67
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3PrTa2Cr2O12
Ca
3.00 · 15.0%
Pr
1.00 · 5.0%
Ta
2.00 · 10.0%
Cr
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-3.2306
eV/atom
Corrected total energy
-177.8533
eV
Raw total energy
-165.3998
eV

Electronic Structure

Indirect band gap
0.1616
eV
Direct band gap
0.3885
eV
DOS at Fermi level
1.3220
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Pr3TaO7 PrTaO4 PrCrO3 Ca2TaCrO6 Cr

Computed at

2024-12-19 12:42:52

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: agm010851134).

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 agm010851134
data_agm010851134
_cell_length_a     5.49680
_cell_length_b     5.63943
_cell_length_c     8.02283
_cell_angle_alpha  90.27807
_cell_angle_beta   90.66913
_cell_angle_gamma  90.10284
_cell_volume       248.67816
_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
  Ca1 Ca 0.51476 0.54928 0.74460 1.00000
  Ca2 Ca 0.98566 0.04728 0.75126 1.00000
  Ca3 Ca 0.48565 0.45094 0.25673 1.00000
  Pr1 Pr 0.01438 0.95093 0.25104 1.00000
  Ta1 Ta 0.00060 0.49899 0.50711 1.00000
  Ta2 Ta 0.50178 0.00233 0.99367 1.00000
  Cr1 Cr 0.50112 0.00118 0.50368 1.00000
  Cr2 Cr 0.00044 0.49902 0.99897 1.00000
  O1 O 0.90809 0.52251 0.25136 1.00000
  O2 O 0.39028 0.95344 0.76707 1.00000
  O3 O 0.09306 0.47204 0.74813 1.00000
  O4 O 0.59856 0.03743 0.23182 1.00000
  O5 O 0.28935 0.69954 0.45077 1.00000
  O6 O 0.79186 0.79173 0.95413 1.00000
  O7 O 0.70849 0.30512 0.54522 1.00000
  O8 O 0.21026 0.21075 0.04694 1.00000
  O9 O 0.19691 0.21218 0.45248 1.00000
  O10 O 0.70733 0.28569 0.93862 1.00000
  O11 O 0.81219 0.79420 0.54474 1.00000
  O12 O 0.28923 0.71542 0.06163 1.00000
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