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Mg5(TlIn6)2

Alexandria ALEX

Alex-ID: agm005643779 · Space group: C2/m (#12)

Basic Information

Formula
Mg5(TlIn6)2
Alex-ID
agm005643779
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
499.84
ų
Cell a
7.3703
Å
Cell b
9.2251
Å
Cell c
8.6800
Å
α angle
122.10
°
β angle
90.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5(TlIn6)2
Mg
5.00 · 26.3%
Tl
2.00 · 10.5%
In
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
0.0153
eV/atom
Corrected total energy
-45.6502
eV
Raw total energy
-45.6502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0363
eV
DOS at Fermi level
6.9442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_38_spg12

Decomposition

Tl6In Mg4In3 MgIn6

Computed at

2023-06-26 00:12:54.649472

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: agm005643779).

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 agm005643779
data_agm005643779
_cell_length_a     7.37027
_cell_length_b     9.22514
_cell_length_c     8.68000
_cell_angle_alpha  122.10024
_cell_angle_beta   90.98182
_cell_angle_gamma  90.00000
_cell_volume       499.84090
_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 0.49421 0.24204 0.48408 1.00000
  Mg2 Mg 0.10002 0.35251 0.70503 1.00000
  Mg3 Mg 0.50000 0.00000 0.00000 1.00000
  Mg4 Mg 0.89998 0.64749 0.29497 1.00000
  Mg5 Mg 0.50579 0.75796 0.51592 1.00000
  Tl1 Tl 1.00000 0.78610 1.00000 1.00000
  Tl2 Tl 0.00000 0.21390 0.00000 1.00000
  In1 In 0.12383 0.83942 0.67884 1.00000
  In2 In 0.80016 0.03519 0.59974 1.00000
  In3 In 0.80016 0.56455 0.59974 1.00000
  In4 In 0.41075 0.16477 0.79157 1.00000
  In5 In 0.41075 0.62680 0.79157 1.00000
  In6 In 0.72343 0.44473 0.88945 1.00000
  In7 In 0.27657 0.55527 0.11055 1.00000
  In8 In 0.58925 0.83523 0.20843 1.00000
  In9 In 0.58925 0.37320 0.20843 1.00000
  In10 In 0.19984 0.96481 0.40026 1.00000
  In11 In 0.19984 0.43545 0.40026 1.00000
  In12 In 0.87617 0.16058 0.32116 1.00000
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