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TaCrPdO6

Alexandria ALEX

Alex-ID: agm005102064 · Space group: P4_2nm (#102)

Alexandria Database API

Basic Information

Formula
TaCrPdO6
Alex-ID
agm005102064
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
202.78
ų
Cell a
4.6781
Å
Cell b
4.6781
Å
Cell c
9.2661
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCrPdO6
Ta
2.00 · 11.1%
Cr
2.00 · 11.1%
Pd
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-2.1893
eV/atom
Corrected total energy
-152.2428
eV
Raw total energy
-139.7893
eV

Electronic Structure

Indirect band gap
0.1875
eV
Direct band gap
0.3342
eV
DOS at Fermi level
2.2049
Total magnetisation
5.9897
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

PdO2 TaCrO4

Computed at

2022-08-09 08:51:09.813475

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: agm005102064).

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 agm005102064
data_agm005102064
_cell_length_a     4.67805
_cell_length_b     4.67805
_cell_length_c     9.26614
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.78159
_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
  Ta1 Ta 0.50000 0.50000 0.16871 1.00000
  Ta2 Ta 0.00000 0.00000 0.66871 1.00000
  Cr1 Cr 0.50000 0.50000 0.49992 1.00000
  Cr2 Cr 0.00000 0.00000 0.99992 1.00000
  Pd1 Pd 0.50000 0.50000 0.83342 1.00000
  Pd2 Pd 0.00000 0.00000 0.33342 1.00000
  O1 O 0.19574 0.80426 0.50507 1.00000
  O2 O 0.80426 0.19574 0.50507 1.00000
  O3 O 0.30426 0.30426 0.00507 1.00000
  O4 O 0.69574 0.69574 0.00507 1.00000
  O5 O 0.19437 0.80563 0.16419 1.00000
  O6 O 0.80563 0.19437 0.16419 1.00000
  O7 O 0.30563 0.30563 0.66419 1.00000
  O8 O 0.69437 0.69437 0.66419 1.00000
  O9 O 0.80480 0.19520 0.82972 1.00000
  O10 O 0.19520 0.80480 0.82972 1.00000
  O11 O 0.69520 0.69520 0.32972 1.00000
  O12 O 0.30480 0.30480 0.32972 1.00000
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