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CaTaO4

Alexandria ALEX

Alex-ID: agm002173003 · Space group: C2/c (#15)

Basic Information

Formula
CaTaO4
Alex-ID
agm002173003
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
158.57
ų
Cell a
5.1017
Å
Cell b
5.5975
Å
Cell c
6.6541
Å
α angle
113.07
°
β angle
110.56
°
γ angle
94.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTaO4
Ca
2.00 · 16.7%
O
8.00 · 66.7%
Ta
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1796
eV/atom
Formation energy
-3.0734
eV/atom
Corrected total energy
-104.2562
eV
Raw total energy
-98.6379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
4.1192
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC4_7_spg141

Decomposition

CaO8 CaTa2O6 Ca2Ta2O7

Computed at

2018-08-19 03:54:02

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: agm002173003).

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 agm002173003
data_agm002173003
_cell_length_a     5.10173
_cell_length_b     5.59750
_cell_length_c     6.65406
_cell_angle_alpha  113.06861
_cell_angle_beta   110.55592
_cell_angle_gamma  94.36962
_cell_volume       158.57374
_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 0.38351 0.63358 0.76711 1.00000
  Ca2 Ca 0.61649 0.36642 0.23289 1.00000
  O1 O 0.55030 0.25638 0.55964 1.00000
  O2 O 0.80845 0.62819 0.08063 1.00000
  O3 O 0.44970 0.74362 0.44036 1.00000
  O4 O 0.72748 0.04758 0.91917 1.00000
  O5 O 0.00929 0.80332 0.55960 1.00000
  O6 O 0.27252 0.95242 0.08083 1.00000
  O7 O 0.19155 0.37181 0.91937 1.00000
  O8 O 0.99071 0.19668 0.44040 1.00000
  Ta1 Ta 0.84908 0.09922 0.69836 1.00000
  Ta2 Ta 0.15092 0.90078 0.30164 1.00000
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