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MgAl4Tl4O12

Alexandria ALEX

Alex-ID: agm005222748 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
MgAl4Tl4O12
Alex-ID
agm005222748
Elements
4
Sites
21
Space group
Pm (#6)
Crystal system
monoclinic
Volume
265.52
ų
Cell a
7.8416
Å
Cell b
5.9173
Å
Cell c
6.1983
Å
α angle
67.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl4Tl4O12
Mg
1.00 · 4.8%
Al
4.00 · 19.0%
Tl
4.00 · 19.0%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.2520
eV/atom
Formation energy
-2.1504
eV/atom
Corrected total energy
-130.6986
eV
Raw total energy
-122.2711
eV

Electronic Structure

Indirect band gap
0.7844
eV
Direct band gap
1.0775
eV
DOS at Fermi level
-0.1349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4D12_72_spg6

Decomposition

Al11TlO17 AlTlO2 MgAl2O4 Tl2O3

Computed at

2023-05-08 17:56:14.837511

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: agm005222748).

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 agm005222748
data_agm005222748
_cell_length_a     7.84162
_cell_length_b     5.91726
_cell_length_c     6.19826
_cell_angle_alpha  67.39974
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.51932
_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
  Mg1 Mg 0.00000 0.70250 0.72810 1.00000
  Al1 Al 0.29001 0.01009 0.50684 1.00000
  Al2 Al 0.70999 0.01009 0.50684 1.00000
  Al3 Al 0.26854 0.57174 0.04943 1.00000
  Al4 Al 0.73146 0.57174 0.04943 1.00000
  Tl1 Tl 0.00000 0.07129 0.10117 1.00000
  Tl2 Tl 0.00000 0.42196 0.47711 1.00000
  Tl3 Tl 0.50000 0.50929 0.51551 1.00000
  Tl4 Tl 0.50000 0.04825 0.02642 1.00000
  O1 O 0.50000 0.89508 0.44044 1.00000
  O2 O 0.79833 0.78525 0.17795 1.00000
  O3 O 0.20167 0.78525 0.17795 1.00000
  O4 O 0.25201 0.71029 0.73693 1.00000
  O5 O 0.74799 0.71029 0.73693 1.00000
  O6 O 0.50000 0.63580 0.09795 1.00000
  O7 O 0.00000 0.46222 0.04829 1.00000
  O8 O 0.29440 0.24336 0.20415 1.00000
  O9 O 0.70560 0.24336 0.20415 1.00000
  O10 O 0.32232 0.20040 0.67836 1.00000
  O11 O 0.67768 0.20040 0.67836 1.00000
  O12 O 0.00000 0.02385 0.48267 1.00000
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