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CaTbYZrO6

Alexandria ALEX

Alex-ID: agm011361367 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CaTbYZrO6
Alex-ID
agm011361367
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
277.99
ų
Cell a
5.6728
Å
Cell b
5.9358
Å
Cell c
8.2562
Å
α angle
89.71
°
β angle
89.97
°
γ angle
89.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTbYZrO6
Ca
2.00 · 10.0%
Tb
2.00 · 10.0%
Y
2.00 · 10.0%
Zr
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-3.7810
eV/atom
Corrected total energy
-178.4089
eV
Raw total energy
-169.9814
eV

Electronic Structure

Indirect band gap
4.4035
eV
Direct band gap
4.4570
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE6_47_spg2

Decomposition

Tb11Y5O24 CaZrO3 Y2O3

Computed at

2024-06-24 11:33:08.882955

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: agm011361367).

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 agm011361367
data_agm011361367
_cell_length_a     5.67276
_cell_length_b     5.93578
_cell_length_c     8.25621
_cell_angle_alpha  89.70585
_cell_angle_beta   89.96649
_cell_angle_gamma  89.57504
_cell_volume       277.99355
_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 0.01352 0.04886 0.74550 1.00000
  Ca2 Ca 0.98648 0.95114 0.25450 1.00000
  Tb1 Tb 0.47842 0.56032 0.75194 1.00000
  Tb2 Tb 0.52158 0.43968 0.24806 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  O1 O 0.80924 0.21215 0.07913 1.00000
  O2 O 0.67327 0.69416 0.42686 1.00000
  O3 O 0.19076 0.78785 0.92087 1.00000
  O4 O 0.32673 0.30584 0.57314 1.00000
  O5 O 0.69119 0.67861 0.06452 1.00000
  O6 O 0.79340 0.19327 0.43176 1.00000
  O7 O 0.30881 0.32139 0.93548 1.00000
  O8 O 0.20660 0.80673 0.56824 1.00000
  O9 O 0.62658 0.92978 0.74021 1.00000
  O10 O 0.86031 0.44193 0.76039 1.00000
  O11 O 0.37342 0.07022 0.25979 1.00000
  O12 O 0.13969 0.55807 0.23961 1.00000
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