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CaTbZrMoO6

Alexandria ALEX

Alex-ID: agm011213619 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CaTbZrMoO6
Alex-ID
agm011213619
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
263.37
ų
Cell a
5.5858
Å
Cell b
5.8499
Å
Cell c
8.0604
Å
α angle
90.04
°
β angle
89.45
°
γ angle
89.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTbZrMoO6
Ca
2.00 · 10.0%
Tb
2.00 · 10.0%
Zr
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-3.3286
eV/atom
Corrected total energy
-178.0979
eV
Raw total energy
-162.6084
eV

Electronic Structure

Indirect band gap
2.6983
eV
Direct band gap
2.7578
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCDE6_46_spg66

Decomposition

Tb4Zr3O12 CaMoO3 CaZrO3 Mo

Computed at

2024-04-10 02:50:38.146897

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: agm011213619).

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 agm011213619
data_agm011213619
_cell_length_a     5.58583
_cell_length_b     5.84994
_cell_length_c     8.06040
_cell_angle_alpha  90.04484
_cell_angle_beta   89.45302
_cell_angle_gamma  89.65486
_cell_volume       263.37070
_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 0.48540 0.44655 0.24703 1.00000
  Ca2 Ca 0.51460 0.55345 0.75297 1.00000
  Tb1 Tb 0.02079 0.93652 0.25206 1.00000
  Tb2 Tb 0.97921 0.06348 0.74794 1.00000
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  Mo1 Mo 0.50000 0.00000 0.00000 1.00000
  Mo2 Mo 0.00000 0.50000 0.50000 1.00000
  O1 O 0.81782 0.80707 0.93443 1.00000
  O2 O 0.69818 0.29013 0.57111 1.00000
  O3 O 0.18218 0.19293 0.06557 1.00000
  O4 O 0.30182 0.70987 0.42889 1.00000
  O5 O 0.70387 0.29944 0.93659 1.00000
  O6 O 0.81343 0.81457 0.55863 1.00000
  O7 O 0.29613 0.70056 0.06341 1.00000
  O8 O 0.18657 0.18543 0.44137 1.00000
  O9 O 0.63006 0.04993 0.25238 1.00000
  O10 O 0.88098 0.55987 0.24760 1.00000
  O11 O 0.36994 0.95007 0.74762 1.00000
  O12 O 0.11902 0.44013 0.75240 1.00000
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