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NaCaTaTiO6

Alexandria ALEX

Alex-ID: agm003224399 · Space group: Pc (#7)

Basic Information

Formula
NaCaTaTiO6
Alex-ID
agm003224399
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
235.85
ų
Cell a
5.5570
Å
Cell b
5.4612
Å
Cell c
9.5045
Å
α angle
54.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCaTaTiO6
Na
2.00 · 10.0%
Ca
2.00 · 10.0%
Ta
2.00 · 10.0%
Ti
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-3.3039
eV/atom
Corrected total energy
-171.7128
eV
Raw total energy
-163.2854
eV

Electronic Structure

Indirect band gap
2.4735
eV
Direct band gap
2.4843
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

NaTaO3 CaTiO3

Computed at

2021-12-08 05:32:56.588815

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: agm003224399).

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 agm003224399
data_agm003224399
_cell_length_a     5.55704
_cell_length_b     5.46121
_cell_length_c     9.50447
_cell_angle_alpha  54.85098
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.84789
_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
  Na1 Na 0.22947 0.75036 0.24946 1.00000
  Na2 Na 0.77053 0.75036 0.74946 1.00000
  Ca1 Ca 0.70219 0.26243 0.25012 1.00000
  Ca2 Ca 0.29781 0.26243 0.75012 1.00000
  Ta1 Ta 0.24116 0.50775 0.00054 1.00000
  Ta2 Ta 0.75884 0.50775 0.50054 1.00000
  Ti1 Ti 0.24512 0.01424 0.49689 1.00000
  Ti2 Ti 0.75488 0.01424 0.99689 1.00000
  O1 O 0.73177 0.17751 0.75201 1.00000
  O2 O 0.46595 0.31274 0.46496 1.00000
  O3 O 0.46519 0.74534 0.03562 1.00000
  O4 O 0.95873 0.24107 0.45947 1.00000
  O5 O 0.95347 0.66088 0.04180 1.00000
  O6 O 0.23333 0.82767 0.74912 1.00000
  O7 O 0.26823 0.17751 0.25201 1.00000
  O8 O 0.53405 0.31274 0.96496 1.00000
  O9 O 0.53481 0.74534 0.53562 1.00000
  O10 O 0.04127 0.24107 0.95947 1.00000
  O11 O 0.04653 0.66088 0.54180 1.00000
  O12 O 0.76667 0.82767 0.24912 1.00000
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