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SrMgTl4

Alexandria ALEX

Alex-ID: agm005470144 · Space group: F-43m (#216)

Basic Information

Formula
SrMgTl4
Alex-ID
agm005470144
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
192.37
ų
Cell a
6.4796
Å
Cell b
6.4796
Å
Cell c
6.4796
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMgTl4
Sr
1.00 · 16.7%
Mg
1.00 · 16.7%
Tl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1521
eV/atom
Formation energy
-0.0405
eV/atom
Corrected total energy
-12.9920
eV
Raw total energy
-12.9920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0587
eV
DOS at Fermi level
3.7666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

SrMgTl3 SrMg2Tl5 SrTl5

Computed at

2023-03-21 12:50:40.631295

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: agm005470144).

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 agm005470144
data_agm005470144
_cell_length_a     6.47960
_cell_length_b     6.47960
_cell_length_c     6.47960
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       192.36626
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.75000 0.75000 0.75000 1.00000
  Tl1 Tl 0.87399 0.37534 0.37534 1.00000
  Tl2 Tl 0.37534 0.37534 0.87399 1.00000
  Tl3 Tl 0.37534 0.87399 0.37534 1.00000
  Tl4 Tl 0.37534 0.37534 0.37534 1.00000
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