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Mg2ScTl4

Alexandria ALEX

Alex-ID: agm005993132 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg2ScTl4
Alex-ID
agm005993132
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
182.65
ų
Cell a
6.2154
Å
Cell b
6.2154
Å
Cell c
6.2154
Å
α angle
102.22
°
β angle
113.22
°
γ angle
113.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2ScTl4
Mg
2.00 · 28.6%
Sc
1.00 · 14.3%
Tl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
-0.0839
eV/atom
Corrected total energy
-19.5730
eV
Raw total energy
-19.5730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_28_spg97

Decomposition

MgScTl2 Tl Mg2Tl

Computed at

2023-10-13 18:41:36

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: agm005993132).

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 agm005993132
data_agm005993132
_cell_length_a     6.21544
_cell_length_b     6.21544
_cell_length_c     6.21544
_cell_angle_alpha  102.21540
_cell_angle_beta   113.21648
_cell_angle_gamma  113.21648
_cell_volume       182.65497
_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 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.50000 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.00000 0.50000 0.00000 1.00000
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