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Sr6MgTl5

Alexandria ALEX

Alex-ID: agm006111153 · Space group: Immm (#71)

Basic Information

Formula
Sr6MgTl5
Alex-ID
agm006111153
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
414.66
ų
Cell a
5.7666
Å
Cell b
8.3138
Å
Cell c
10.0199
Å
α angle
114.51
°
β angle
106.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6MgTl5
Sr
6.00 · 50.0%
Mg
1.00 · 8.3%
Tl
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.3697
eV/atom
Corrected total energy
-27.9998
eV
Raw total energy
-27.9998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Sr4MgTl3 SrTl

Computed at

2023-09-01 04:52:21.444913

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: agm006111153).

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 agm006111153
data_agm006111153
_cell_length_a     5.76664
_cell_length_b     8.31383
_cell_length_c     10.01991
_cell_angle_alpha  114.51070
_cell_angle_beta   106.72362
_cell_angle_gamma  90.00052
_cell_volume       414.65823
_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
  Sr1 Sr 0.83134 0.57929 0.66270 1.00000
  Sr2 Sr 0.83136 0.08341 0.66270 1.00000
  Sr3 Sr 0.49998 0.74431 0.00000 1.00000
  Sr4 Sr 0.50002 0.25569 1.00000 1.00000
  Sr5 Sr 0.16864 0.91659 0.33730 1.00000
  Sr6 Sr 0.16866 0.42071 0.33730 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.66089 0.16089 0.32178 1.00000
  Tl2 Tl 0.33308 0.33308 0.66617 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.66692 0.66692 0.33383 1.00000
  Tl5 Tl 0.33911 0.83911 0.67822 1.00000
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