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Sr2Mg2Tl3

Alexandria ALEX

Alex-ID: agm010096887 · Space group: Cmcm (#63)

Basic Information

Formula
Sr2Mg2Tl3
Alex-ID
agm010096887
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
434.15
ų
Cell a
11.1191
Å
Cell b
11.1191
Å
Cell c
8.5217
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Mg2Tl3
Sr
4.00 · 28.6%
Mg
4.00 · 28.6%
Tl
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-0.2604
eV/atom
Corrected total energy
-30.9798
eV
Raw total energy
-30.9798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0237
eV
DOS at Fermi level
9.2752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_44_spg63

Decomposition

SrMgTl SrMgTl2

Computed at

2024-03-17 08:54:59.299995

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: agm010096887).

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 agm010096887
data_agm010096887
_cell_length_a     11.11913
_cell_length_b     11.11913
_cell_length_c     8.52174
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.66504
_cell_volume       434.15160
_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 0.15355 0.84645 0.75000 1.00000
  Sr2 Sr 0.84645 0.15355 0.25000 1.00000
  Sr3 Sr 0.94270 0.05730 0.75000 1.00000
  Sr4 Sr 0.05730 0.94270 0.25000 1.00000
  Mg1 Mg 0.69318 0.30682 0.44224 1.00000
  Mg2 Mg 0.30682 0.69318 0.55776 1.00000
  Mg3 Mg 0.30682 0.69318 0.94224 1.00000
  Mg4 Mg 0.69318 0.30682 0.05776 1.00000
  Tl1 Tl 0.22707 0.77293 0.25000 1.00000
  Tl2 Tl 0.77293 0.22707 0.75000 1.00000
  Tl3 Tl 0.56301 0.43699 0.93299 1.00000
  Tl4 Tl 0.43699 0.56301 0.06701 1.00000
  Tl5 Tl 0.43699 0.56301 0.43299 1.00000
  Tl6 Tl 0.56301 0.43699 0.56701 1.00000
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