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Tb4Zr3O12

Alexandria ALEX

Alex-ID: agm008273619 · Space group: P1 (#1)

Basic Information

Formula
Tb4Zr3O12
Alex-ID
agm008273619
Elements
3
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
258.12
ų
Cell a
6.4428
Å
Cell b
6.4679
Å
Cell c
6.4782
Å
α angle
98.84
°
β angle
99.66
°
γ angle
99.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Zr3O12
Tb
4.00 · 21.1%
Zr
3.00 · 15.8%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-3.9311
eV/atom
Corrected total energy
-178.3630
eV
Raw total energy
-169.9355
eV

Electronic Structure

Indirect band gap
4.1536
eV
Direct band gap
4.2557
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C12_24_spg1

Decomposition

Tb4Zr3O12

Computed at

2024-05-04 20:02:22.032394

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: agm008273619).

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 agm008273619
data_agm008273619
_cell_length_a     6.44277
_cell_length_b     6.46788
_cell_length_c     6.47817
_cell_angle_alpha  98.84452
_cell_angle_beta   99.65689
_cell_angle_gamma  99.22361
_cell_volume       258.12018
_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
  Tb1 Tb 0.69825 0.86211 0.38954 1.00000
  Tb2 Tb 0.14130 0.60629 0.31187 1.00000
  Tb3 Tb 0.60728 0.30637 0.13710 1.00000
  Tb4 Tb 0.30463 0.13719 0.61013 1.00000
  Zr1 Zr 0.99525 0.99917 0.99770 1.00000
  Zr2 Zr 0.85671 0.39261 0.68823 1.00000
  Zr3 Zr 0.38442 0.69699 0.86091 1.00000
  O1 O 0.05265 0.67957 0.90634 1.00000
  O2 O 0.67899 0.90791 0.03653 1.00000
  O3 O 0.92613 0.07982 0.68667 1.00000
  O4 O 0.94559 0.31133 0.07874 1.00000
  O5 O 0.31631 0.05581 0.94296 1.00000
  O6 O 0.07147 0.94147 0.31153 1.00000
  O7 O 0.59039 0.18281 0.43933 1.00000
  O8 O 0.17757 0.43935 0.60708 1.00000
  O9 O 0.42660 0.58782 0.16128 1.00000
  O10 O 0.42257 0.81207 0.58232 1.00000
  O11 O 0.82019 0.56259 0.43519 1.00000
  O12 O 0.58370 0.43871 0.81651 1.00000
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