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HEAS Data Platform · Materials Science Database

Zr5Tl3O12

Alexandria ALEX

Alex-ID: agm001817876 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Zr5Tl3O12
Alex-ID
agm001817876
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,346.08
ų
Cell a
12.0475
Å
Cell b
12.0475
Å
Cell c
12.0475
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5Tl3O12
Tl
12.00 · 15.0%
Zr
20.00 · 25.0%
O
48.00 · 60.0%

Energy & Stability

Energy above hull
0.1681
eV/atom
Formation energy
-2.9201
eV/atom
Corrected total energy
-670.9625
eV
Raw total energy
-637.2526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.5986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_1_spg230

Decomposition

Tl4O3 Tl2O ZrO2

Computed at

2021-07-24 15:42:45.692714

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: agm001817876).

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 agm001817876
data_agm001817876
_cell_length_a     12.04752
_cell_length_b     12.04752
_cell_length_c     12.04752
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1346.07908
_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
  Tl1 Tl 0.75000 0.37500 0.12500 1.00000
  Tl2 Tl 0.87500 0.75000 0.12500 1.00000
  Tl3 Tl 0.37500 0.75000 0.62500 1.00000
  Tl4 Tl 0.25000 0.12500 0.37500 1.00000
  Tl5 Tl 0.87500 0.12500 0.25000 1.00000
  Tl6 Tl 0.37500 0.62500 0.25000 1.00000
  Tl7 Tl 0.62500 0.37500 0.75000 1.00000
  Tl8 Tl 0.12500 0.87500 0.75000 1.00000
  Tl9 Tl 0.75000 0.87500 0.62500 1.00000
  Tl10 Tl 0.62500 0.25000 0.37500 1.00000
  Tl11 Tl 0.12500 0.25000 0.87500 1.00000
  Tl12 Tl 0.25000 0.62500 0.87500 1.00000
  Zr1 Zr 0.12500 0.37500 0.25000 1.00000
  Zr2 Zr 0.00000 0.50000 0.00000 1.00000
  Zr3 Zr 0.00000 0.00000 0.00000 1.00000
  Zr4 Zr 0.37500 0.25000 0.12500 1.00000
  Zr5 Zr 0.50000 0.00000 0.50000 1.00000
  Zr6 Zr 0.50000 0.50000 0.00000 1.00000
  Zr7 Zr 0.12500 0.75000 0.37500 1.00000
  Zr8 Zr 0.75000 0.12500 0.87500 1.00000
  Zr9 Zr 0.75000 0.62500 0.37500 1.00000
  Zr10 Zr 0.37500 0.12500 0.75000 1.00000
  Zr11 Zr 0.62500 0.87500 0.25000 1.00000
  Zr12 Zr 0.50000 0.50000 0.50000 1.00000
  Zr13 Zr 0.50000 0.00000 0.00000 1.00000
  Zr14 Zr 0.00000 0.00000 0.50000 1.00000
  Zr15 Zr 0.25000 0.37500 0.62500 1.00000
  Zr16 Zr 0.25000 0.87500 0.12500 1.00000
  Zr17 Zr 0.00000 0.50000 0.50000 1.00000
  Zr18 Zr 0.87500 0.25000 0.62500 1.00000
  Zr19 Zr 0.62500 0.75000 0.87500 1.00000
  Zr20 Zr 0.87500 0.62500 0.75000 1.00000
  O1 O 0.68400 0.10548 0.00290 1.00000
  O2 O 0.31890 0.50290 0.39742 1.00000
  O3 O 0.99710 0.39452 0.31600 1.00000
  O4 O 0.50290 0.18400 0.10548 1.00000
  O5 O 0.57852 0.68400 0.68110 1.00000
  O6 O 0.99710 0.60258 0.18110 1.00000
  O7 O 0.31890 0.81600 0.42148 1.00000
  O8 O 0.10258 0.92148 0.10548 1.00000
  O9 O 0.60258 0.99710 0.68110 1.00000
  O10 O 0.68400 0.57852 0.18110 1.00000
  O11 O 0.81600 0.49710 0.39452 1.00000
  O12 O 0.81890 0.89742 0.00290 1.00000
  O13 O 0.10548 0.68400 0.50290 1.00000
  O14 O 0.39452 0.39742 0.07852 1.00000
  O15 O 0.07852 0.89742 0.39452 1.00000
  O16 O 0.42148 0.10548 0.60258 1.00000
  O17 O 0.07852 0.18110 0.18400 1.00000
  O18 O 0.49710 0.68110 0.10258 1.00000
  O19 O 0.81890 0.92148 0.31600 1.00000
  O20 O 0.10548 0.42148 0.10258 1.00000
  O21 O 0.39452 0.99710 0.81600 1.00000
  O22 O 0.60258 0.60548 0.42148 1.00000
  O23 O 0.89742 0.81890 0.50290 1.00000
  O24 O 0.81600 0.31890 0.92148 1.00000
  O25 O 0.39742 0.39452 0.57852 1.00000
  O26 O 0.10258 0.18110 0.49710 1.00000
  O27 O 0.18400 0.68110 0.07852 1.00000
  O28 O 0.18110 0.07852 0.68400 1.00000
  O29 O 0.60548 0.00290 0.18400 1.00000
  O30 O 0.89452 0.57852 0.89742 1.00000
  O31 O 0.50290 0.31890 0.89742 1.00000
  O32 O 0.57852 0.89452 0.39742 1.00000
  O33 O 0.92148 0.81890 0.81600 1.00000
  O34 O 0.92148 0.10258 0.60548 1.00000
  O35 O 0.89452 0.31600 0.49710 1.00000
  O36 O 0.18110 0.10258 0.99710 1.00000
  O37 O 0.60548 0.60258 0.92148 1.00000
  O38 O 0.39742 0.00290 0.31890 1.00000
  O39 O 0.31600 0.42148 0.81890 1.00000
  O40 O 0.18400 0.50290 0.60548 1.00000
  O41 O 0.89742 0.07852 0.89452 1.00000
  O42 O 0.68110 0.18400 0.57852 1.00000
  O43 O 0.49710 0.81600 0.89452 1.00000
  O44 O 0.00290 0.39742 0.81890 1.00000
  O45 O 0.42148 0.31600 0.31890 1.00000
  O46 O 0.00290 0.60548 0.68400 1.00000
  O47 O 0.68110 0.49710 0.60258 1.00000
  O48 O 0.31600 0.89452 0.99710 1.00000
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