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MgTlIn14

Alexandria ALEX

Alex-ID: agm005777945 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
MgTlIn14
Alex-ID
agm005777945
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
431.82
ų
Cell a
7.1463
Å
Cell b
7.1463
Å
Cell c
8.4555
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTlIn14
Mg
1.00 · 6.3%
Tl
1.00 · 6.3%
In
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0596
eV/atom
Formation energy
0.0450
eV/atom
Corrected total energy
-42.0165
eV
Raw total energy
-42.0165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Tl6In In MgIn6

Computed at

2023-07-18 23:20:19.729779

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: agm005777945).

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 agm005777945
data_agm005777945
_cell_length_a     7.14633
_cell_length_b     7.14633
_cell_length_c     8.45546
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00150
_cell_volume       431.82062
_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 0.37498 0.37498 0.50000 1.00000
  Tl1 Tl 0.87500 0.87500 0.50000 1.00000
  In1 In 0.87500 0.87500 0.00000 1.00000
  In2 In 0.37499 0.37499 0.00000 1.00000
  In3 In 0.87501 0.37500 0.50000 1.00000
  In4 In 0.87500 0.37500 0.00000 1.00000
  In5 In 0.37500 0.87501 0.50000 1.00000
  In6 In 0.37500 0.87500 0.00000 1.00000
  In7 In 0.62005 0.12995 0.24987 1.00000
  In8 In 0.62005 0.12995 0.75013 1.00000
  In9 In 0.12995 0.62005 0.24987 1.00000
  In10 In 0.12995 0.62005 0.75013 1.00000
  In11 In 0.62001 0.62001 0.24987 1.00000
  In12 In 0.62001 0.62001 0.75013 1.00000
  In13 In 0.13000 0.13000 0.24990 1.00000
  In14 In 0.13000 0.13000 0.75010 1.00000
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