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BaMgTl11

Alexandria ALEX

Alex-ID: agm005703902 · Space group: C2/m (#12)

Basic Information

Formula
BaMgTl11
Alex-ID
agm005703902
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
408.14
ų
Cell a
6.3067
Å
Cell b
8.5731
Å
Cell c
8.6172
Å
α angle
82.90
°
β angle
68.53
°
γ angle
70.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMgTl11
Ba
1.00 · 7.7%
Mg
1.00 · 7.7%
Tl
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-0.0754
eV/atom
Corrected total energy
-30.5270
eV
Raw total energy
-30.5270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

BaMgTl4 Tl

Computed at

2023-06-29 15:24:13.434470

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: agm005703902).

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 agm005703902
data_agm005703902
_cell_length_a     6.30668
_cell_length_b     8.57312
_cell_length_c     8.61719
_cell_angle_alpha  82.90379
_cell_angle_beta   68.53481
_cell_angle_gamma  70.26999
_cell_volume       408.14293
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.29728 0.21603 0.20802 1.00000
  Tl2 Tl 0.70272 0.78397 0.79198 1.00000
  Tl3 Tl 0.49470 0.78397 0.20802 1.00000
  Tl4 Tl 0.50530 0.21603 0.79198 1.00000
  Tl5 Tl 0.35633 0.63916 0.64726 1.00000
  Tl6 Tl 0.64367 0.36084 0.35274 1.00000
  Tl7 Tl 0.99641 0.36084 0.64726 1.00000
  Tl8 Tl 0.00359 0.63916 0.35274 1.00000
  Tl9 Tl 0.00000 0.50000 0.00000 1.00000
  Tl10 Tl 0.50000 0.00000 0.50000 1.00000
  Tl11 Tl 0.00000 0.00000 0.50000 1.00000
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