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Y2TaCrO7

Alexandria ALEX

Alex-ID: agm022016192 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Y2TaCrO7
Alex-ID
agm022016192
Elements
4
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
273.94
ų
Cell a
7.2877
Å
Cell b
7.2877
Å
Cell c
7.2877
Å
α angle
120.48
°
β angle
119.38
°
γ angle
90.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2TaCrO7
Y
4.00 · 18.2%
Ta
2.00 · 9.1%
Cr
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-3.4432
eV/atom
Corrected total energy
-213.9690
eV
Raw total energy
-200.1110
eV

Electronic Structure

Indirect band gap
1.9223
eV
Direct band gap
2.3339
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D7_42_spg74

Decomposition

YCrO3 YTaO4

Computed at

2024-12-09 05:44:03.111421

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: agm022016192).

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 agm022016192
data_agm022016192
_cell_length_a     7.28767
_cell_length_b     7.28767
_cell_length_c     7.28767
_cell_angle_alpha  120.47753
_cell_angle_beta   119.38154
_cell_angle_gamma  90.12471
_cell_volume       273.94478
_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
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Y4 Y 0.50000 0.00000 0.50000 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.00000 0.50000 0.50000 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
  O1 O 0.17300 0.42300 0.75000 1.00000
  O2 O 0.59210 0.84210 0.75000 1.00000
  O3 O 0.16548 0.42251 0.33603 1.00000
  O4 O 0.58648 0.82945 0.16397 1.00000
  O5 O 0.16548 0.82945 0.74297 1.00000
  O6 O 0.58648 0.42251 0.75703 1.00000
  O7 O 0.82700 0.57700 0.25000 1.00000
  O8 O 0.40790 0.15790 0.25000 1.00000
  O9 O 0.83452 0.57749 0.66397 1.00000
  O10 O 0.41352 0.17055 0.83603 1.00000
  O11 O 0.83452 0.17055 0.25703 1.00000
  O12 O 0.41352 0.57749 0.24297 1.00000
  O13 O 0.12184 0.87184 0.25000 1.00000
  O14 O 0.87816 0.12816 0.75000 1.00000
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