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Ba4MgTl8O16

Alexandria ALEX

Alex-ID: agm005262297 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Ba4MgTl8O16
Alex-ID
agm005262297
Elements
4
Sites
29
Space group
Pm (#6)
Crystal system
monoclinic
Volume
487.63
ų
Cell a
3.5592
Å
Cell b
11.0326
Å
Cell c
12.4485
Å
α angle
86.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4MgTl8O16
Ba
4.00 · 13.8%
Mg
1.00 · 3.4%
Tl
8.00 · 27.6%
O
16.00 · 55.2%

Energy & Stability

Energy above hull
0.1039
eV/atom
Formation energy
-1.6631
eV/atom
Corrected total energy
-155.7781
eV
Raw total energy
-144.5415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4134
eV
DOS at Fermi level
4.2001
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB4C8D16_4_spg6

Decomposition

BaTl2O4 Tl4O3 Ba2Tl2O5 MgO

Computed at

2023-05-12 12:51:12.833840

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: agm005262297).

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 agm005262297
data_agm005262297
_cell_length_a     3.55922
_cell_length_b     11.03256
_cell_length_c     12.44851
_cell_angle_alpha  86.00169
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       487.62919
_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
  Ba1 Ba 0.50000 0.73607 0.67265 1.00000
  Ba2 Ba 0.00000 0.73350 0.12821 1.00000
  Ba3 Ba 0.50000 0.26697 0.86677 1.00000
  Ba4 Ba 0.00000 0.22725 0.34199 1.00000
  Mg1 Mg 0.50000 0.97576 0.55452 1.00000
  Tl1 Tl 0.50000 0.87600 0.35543 1.00000
  Tl2 Tl 0.50000 0.93247 0.88696 1.00000
  Tl3 Tl 0.00000 0.55170 0.37620 1.00000
  Tl4 Tl 0.00000 0.57165 0.89698 1.00000
  Tl5 Tl 0.50000 0.40844 0.11169 1.00000
  Tl6 Tl 0.50000 0.44450 0.60649 1.00000
  Tl7 Tl 0.00000 0.06590 0.10125 1.00000
  Tl8 Tl 0.00000 0.14096 0.63674 1.00000
  O1 O 0.00000 0.97787 0.26217 1.00000
  O2 O 0.50000 0.90967 0.06279 1.00000
  O3 O 0.00000 0.90417 0.57775 1.00000
  O4 O 0.00000 0.79233 0.84177 1.00000
  O5 O 0.50000 0.67112 0.29921 1.00000
  O6 O 0.50000 0.60291 0.01775 1.00000
  O7 O 0.00000 0.58163 0.56308 1.00000
  O8 O 0.50000 0.52524 0.78452 1.00000
  O9 O 0.00000 0.44479 0.22038 1.00000
  O10 O 0.50000 0.41593 0.42964 1.00000
  O11 O 0.00000 0.38059 0.98355 1.00000
  O12 O 0.00000 0.32476 0.68823 1.00000
  O13 O 0.50000 0.20031 0.15837 1.00000
  O14 O 0.50000 0.14718 0.50401 1.00000
  O15 O 0.00000 0.08442 0.92341 1.00000
  O16 O 0.50000 0.04343 0.72038 1.00000
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