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Mg(TlSe2)2

Alexandria ALEX

Alex-ID: agm095978039 · Space group: P1 (#1)

Basic Information

Formula
Mg(TlSe2)2
Alex-ID
agm095978039
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
223.30
ų
Cell a
5.3536
Å
Cell b
4.8892
Å
Cell c
8.8323
Å
α angle
91.10
°
β angle
77.98
°
γ angle
81.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(TlSe2)2
Mg
1.00 · 14.3%
Tl
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1434
eV/atom
Formation energy
-0.3775
eV/atom
Corrected total energy
-22.9319
eV
Raw total energy
-22.9319
eV

Electronic Structure

Indirect band gap
0.5756
eV
Direct band gap
0.5907
eV
DOS at Fermi level
-0.0852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_619_spg1

Decomposition

Tl2Se5 Tl2Se MgSe

Computed at

2025-04-10 22:11:55

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: agm095978039).

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 agm095978039
data_agm095978039
_cell_length_a     5.35363
_cell_length_b     4.88924
_cell_length_c     8.83233
_cell_angle_alpha  91.10270
_cell_angle_beta   77.98384
_cell_angle_gamma  81.44046
_cell_volume       223.30194
_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
  Mg1 Mg 0.10101 0.48448 0.00244 1.00000
  Tl1 Tl 0.61056 0.99455 0.99532 1.00000
  Tl2 Tl 0.38822 0.06416 0.49383 1.00000
  Se1 Se 0.45128 0.54857 0.75338 1.00000
  Se2 Se 0.29218 0.57854 0.24698 1.00000
  Se3 Se 0.90712 0.40259 0.75862 1.00000
  Se4 Se 0.74963 0.42710 0.24943 1.00000
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