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HEAS Data Platform · Materials Science Database

Ac3Tb5O12

Alexandria ALEX

Alex-ID: agm001822239 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Ac3Tb5O12
Alex-ID
agm001822239
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,391.60
ų
Cell a
12.1818
Å
Cell b
12.1818
Å
Cell c
12.1818
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Tb5O12
Ac
12.00 · 15.0%
Tb
20.00 · 25.0%
O
48.00 · 60.0%

Energy & Stability

Energy above hull
0.0935
eV/atom
Formation energy
-3.8078
eV/atom
Corrected total energy
-684.5694
eV
Raw total energy
-650.8595
eV

Electronic Structure

Indirect band gap
3.4738
eV
Direct band gap
3.4738
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_1_spg230

Decomposition

Ac2O3 Tb2O3

Computed at

2022-05-11 19:05:37.586295

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: agm001822239).

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 agm001822239
data_agm001822239
_cell_length_a     12.18181
_cell_length_b     12.18181
_cell_length_c     12.18181
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1391.59637
_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
  Ac1 Ac 0.75000 0.37500 0.12500 1.00000
  Ac2 Ac 0.87500 0.75000 0.12500 1.00000
  Ac3 Ac 0.37500 0.75000 0.62500 1.00000
  Ac4 Ac 0.25000 0.12500 0.37500 1.00000
  Ac5 Ac 0.87500 0.12500 0.25000 1.00000
  Ac6 Ac 0.37500 0.62500 0.25000 1.00000
  Ac7 Ac 0.62500 0.37500 0.75000 1.00000
  Ac8 Ac 0.12500 0.87500 0.75000 1.00000
  Ac9 Ac 0.75000 0.87500 0.62500 1.00000
  Ac10 Ac 0.62500 0.25000 0.37500 1.00000
  Ac11 Ac 0.12500 0.25000 0.87500 1.00000
  Ac12 Ac 0.25000 0.62500 0.87500 1.00000
  Tb1 Tb 0.12500 0.37500 0.25000 1.00000
  Tb2 Tb 0.00000 0.50000 0.00000 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.37500 0.25000 0.12500 1.00000
  Tb5 Tb 0.50000 0.00000 0.50000 1.00000
  Tb6 Tb 0.50000 0.50000 0.00000 1.00000
  Tb7 Tb 0.12500 0.75000 0.37500 1.00000
  Tb8 Tb 0.75000 0.12500 0.87500 1.00000
  Tb9 Tb 0.75000 0.62500 0.37500 1.00000
  Tb10 Tb 0.37500 0.12500 0.75000 1.00000
  Tb11 Tb 0.62500 0.87500 0.25000 1.00000
  Tb12 Tb 0.50000 0.50000 0.50000 1.00000
  Tb13 Tb 0.50000 0.00000 0.00000 1.00000
  Tb14 Tb 0.00000 0.00000 0.50000 1.00000
  Tb15 Tb 0.25000 0.37500 0.62500 1.00000
  Tb16 Tb 0.25000 0.87500 0.12500 1.00000
  Tb17 Tb 0.00000 0.50000 0.50000 1.00000
  Tb18 Tb 0.87500 0.25000 0.62500 1.00000
  Tb19 Tb 0.62500 0.75000 0.87500 1.00000
  Tb20 Tb 0.87500 0.62500 0.75000 1.00000
  O1 O 0.71051 0.12734 0.03502 1.00000
  O2 O 0.32451 0.53502 0.40769 1.00000
  O3 O 0.96498 0.37266 0.28949 1.00000
  O4 O 0.53502 0.21051 0.12734 1.00000
  O5 O 0.58317 0.71051 0.67549 1.00000
  O6 O 0.96498 0.59232 0.17549 1.00000
  O7 O 0.32451 0.78949 0.41683 1.00000
  O8 O 0.09231 0.91683 0.12734 1.00000
  O9 O 0.59232 0.96498 0.67549 1.00000
  O10 O 0.71051 0.58317 0.17549 1.00000
  O11 O 0.78949 0.46498 0.37266 1.00000
  O12 O 0.82451 0.90768 0.03502 1.00000
  O13 O 0.12734 0.71051 0.53502 1.00000
  O14 O 0.37266 0.40769 0.08317 1.00000
  O15 O 0.08317 0.90768 0.37266 1.00000
  O16 O 0.41683 0.12734 0.59232 1.00000
  O17 O 0.08317 0.17549 0.21051 1.00000
  O18 O 0.46498 0.67549 0.09231 1.00000
  O19 O 0.82451 0.91683 0.28949 1.00000
  O20 O 0.12734 0.41683 0.09231 1.00000
  O21 O 0.37266 0.96498 0.78949 1.00000
  O22 O 0.59232 0.62734 0.41683 1.00000
  O23 O 0.90768 0.82451 0.53502 1.00000
  O24 O 0.78949 0.32451 0.91683 1.00000
  O25 O 0.40769 0.37266 0.58317 1.00000
  O26 O 0.09231 0.17549 0.46498 1.00000
  O27 O 0.21051 0.67549 0.08317 1.00000
  O28 O 0.17549 0.08317 0.71051 1.00000
  O29 O 0.62734 0.03502 0.21051 1.00000
  O30 O 0.87266 0.58317 0.90768 1.00000
  O31 O 0.53502 0.32451 0.90768 1.00000
  O32 O 0.58317 0.87266 0.40769 1.00000
  O33 O 0.91683 0.82451 0.78949 1.00000
  O34 O 0.91683 0.09231 0.62734 1.00000
  O35 O 0.87266 0.28949 0.46498 1.00000
  O36 O 0.17549 0.09231 0.96498 1.00000
  O37 O 0.62734 0.59232 0.91683 1.00000
  O38 O 0.40769 0.03502 0.32451 1.00000
  O39 O 0.28949 0.41683 0.82451 1.00000
  O40 O 0.21051 0.53502 0.62734 1.00000
  O41 O 0.90768 0.08317 0.87266 1.00000
  O42 O 0.67549 0.21051 0.58317 1.00000
  O43 O 0.46498 0.78949 0.87266 1.00000
  O44 O 0.03502 0.40769 0.82451 1.00000
  O45 O 0.41683 0.28949 0.32451 1.00000
  O46 O 0.03502 0.62734 0.71051 1.00000
  O47 O 0.67549 0.46498 0.59232 1.00000
  O48 O 0.28949 0.87266 0.96498 1.00000
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