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Ca3DyTa4O14

Alexandria ALEX

Alex-ID: agm020907934 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ca3DyTa4O14
Alex-ID
agm020907934
Elements
4
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
290.86
ų
Cell a
7.4474
Å
Cell b
7.4474
Å
Cell c
7.4474
Å
α angle
59.82
°
β angle
59.82
°
γ angle
59.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3DyTa4O14
Ca
3.00 · 13.6%
Dy
1.00 · 4.5%
Ta
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-3.4922
eV/atom
Corrected total energy
-204.2627
eV
Raw total energy
-194.4307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3861
Total magnetisation
1.0805
μB

Additional Information

Prototype ID

AB3C4D14_3_spg166

Decomposition

Ca4Ta2O9 DyTaO4 Ca2Ta2O7 Ta

Computed at

2024-12-07 11:26:56.538824

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: agm020907934).

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 agm020907934
data_agm020907934
_cell_length_a     7.44742
_cell_length_b     7.44742
_cell_length_c     7.44742
_cell_angle_alpha  59.81578
_cell_angle_beta   59.81578
_cell_angle_gamma  59.81578
_cell_volume       290.85968
_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 0.50000 0.00000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.50000 0.00000 1.00000
  Ta3 Ta 0.00000 0.00000 0.50000 1.00000
  Ta4 Ta 0.50000 0.00000 0.00000 1.00000
  O1 O 0.37950 0.37950 0.37950 1.00000
  O2 O 0.62050 0.62050 0.62050 1.00000
  O3 O 0.32283 0.92246 0.32283 1.00000
  O4 O 0.93101 0.31953 0.93101 1.00000
  O5 O 0.32283 0.32283 0.92246 1.00000
  O6 O 0.93101 0.93101 0.31953 1.00000
  O7 O 0.31953 0.93101 0.93101 1.00000
  O8 O 0.92246 0.32283 0.32283 1.00000
  O9 O 0.67717 0.07754 0.67717 1.00000
  O10 O 0.06899 0.68047 0.06899 1.00000
  O11 O 0.67717 0.67717 0.07754 1.00000
  O12 O 0.06899 0.06899 0.68047 1.00000
  O13 O 0.68047 0.06899 0.06899 1.00000
  O14 O 0.07754 0.67717 0.67717 1.00000
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