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Sr(MnTl)2

Alexandria ALEX

Alex-ID: agm005409978 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr(MnTl)2
Alex-ID
agm005409978
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
129.40
ų
Cell a
7.1268
Å
Cell b
7.1268
Å
Cell c
7.1268
Å
α angle
143.15
°
β angle
143.15
°
γ angle
53.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(MnTl)2
Sr
1.00 · 20.0%
Mn
2.00 · 40.0%
Tl
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4479
eV/atom
Formation energy
0.2465
eV/atom
Corrected total energy
-23.5289
eV
Raw total energy
-23.5289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
4.6291
Total magnetisation
7.5007
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

SrTl2 Mn

Computed at

2023-03-17 17:46:05.324186

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: agm005409978).

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 agm005409978
data_agm005409978
_cell_length_a     7.12682
_cell_length_b     7.12682
_cell_length_c     7.12682
_cell_angle_alpha  143.14744
_cell_angle_beta   143.14744
_cell_angle_gamma  53.10409
_cell_volume       129.40372
_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
  Mn1 Mn 0.25000 0.75000 0.50000 1.00000
  Mn2 Mn 0.75000 0.25000 0.50000 1.00000
  Tl1 Tl 0.62034 0.62034 0.00000 1.00000
  Tl2 Tl 0.37966 0.37966 0.00000 1.00000
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