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Y3TaO7

Alexandria ALEX

Alex-ID: agm005235872 · Space group: Cmme (#67)

Alexandria Database API

Basic Information

Formula
Y3TaO7
Alex-ID
agm005235872
Elements
3
Sites
22
Space group
Cmme (#67)
Crystal system
orthorhombic
Volume
291.61
ų
Cell a
8.1576
Å
Cell b
8.1576
Å
Cell c
5.3811
Å
α angle
90.00
°
β angle
90.00
°
γ angle
125.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3TaO7
Y
6.00 · 27.3%
Ta
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.2612
eV/atom
Formation energy
-3.5817
eV/atom
Corrected total energy
-210.6960
eV
Raw total energy
-200.8639
eV

Electronic Structure

Indirect band gap
2.0072
eV
Direct band gap
2.1060
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_78_spg13

Decomposition

Y3TaO7

Computed at

2023-05-09 05:44:59.133864

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: agm005235872).

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 agm005235872
data_agm005235872
_cell_length_a     8.15758
_cell_length_b     8.15758
_cell_length_c     5.38107
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  125.47640
_cell_volume       291.61171
_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 0.88050 0.11950 0.97283 1.00000
  Y2 Y 0.38050 0.61950 0.02717 1.00000
  Y3 Y 0.50000 0.00000 0.50000 1.00000
  Y4 Y 0.61950 0.38050 0.97283 1.00000
  Y5 Y 0.00000 0.50000 0.50000 1.00000
  Y6 Y 0.11950 0.88050 0.02717 1.00000
  Ta1 Ta 0.75000 0.75000 0.50000 1.00000
  Ta2 Ta 0.25000 0.25000 0.50000 1.00000
  O1 O 0.09862 0.33706 0.26494 1.00000
  O2 O 0.66294 0.90138 0.26494 1.00000
  O3 O 0.59862 0.83706 0.73506 1.00000
  O4 O 0.75000 0.25000 0.74571 1.00000
  O5 O 0.16294 0.40138 0.73506 1.00000
  O6 O 0.83706 0.59862 0.26494 1.00000
  O7 O 0.25000 0.75000 0.25429 1.00000
  O8 O 0.98704 0.01296 0.71005 1.00000
  O9 O 0.33706 0.09862 0.73506 1.00000
  O10 O 0.40138 0.16294 0.26494 1.00000
  O11 O 0.48704 0.51296 0.28995 1.00000
  O12 O 0.51296 0.48704 0.71005 1.00000
  O13 O 0.90138 0.66294 0.73506 1.00000
  O14 O 0.01296 0.98704 0.28995 1.00000
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