Mg5(TlIn3)2

Alexandria ALEX

Alex-ID: agm005658013 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Mg5(TlIn3)2

Alex-ID

agm005658013

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

677.35

Å³

Cell a

4.0591

Cell b

11.7926

Cell c

14.1505

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg5(TlIn3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0901

eV/atom

Formation energy

0.0239

eV/atom

Corrected total energy

-58.0250

Raw total energy

-58.0250

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0058

DOS at Fermi level

8.9325

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_67_spg55

Decomposition

Tl6In Mg4In3 MgIn6

Computed at

2023-06-20 06:50:54.322136

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: agm005658013).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005658013
data_agm005658013
_cell_length_a     4.05909
_cell_length_b     11.79265
_cell_length_c     14.15052
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       677.34900
_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 0.38060 0.39959 1.00000
  Mg2 Mg 0.50000 0.61940 0.60041 1.00000
  Mg3 Mg 0.50000 0.88060 0.10041 1.00000
  Mg4 Mg 0.50000 0.11940 0.89959 1.00000
  Mg5 Mg 0.50000 0.61824 0.24317 1.00000
  Mg6 Mg 0.50000 0.38176 0.75683 1.00000
  Mg7 Mg 0.50000 0.11824 0.25683 1.00000
  Mg8 Mg 0.50000 0.88176 0.74317 1.00000
  Mg9 Mg 0.50000 0.50000 0.00000 1.00000
  Mg10 Mg 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.40111 0.22493 1.00000
  Tl2 Tl 0.00000 0.59889 0.77507 1.00000
  Tl3 Tl 0.00000 0.90111 0.27507 1.00000
  Tl4 Tl 0.00000 0.09889 0.72493 1.00000
  In1 In 0.00000 0.17837 0.41255 1.00000
  In2 In 0.00000 0.82163 0.58745 1.00000
  In3 In 0.00000 0.67837 0.08745 1.00000
  In4 In 0.00000 0.32163 0.91255 1.00000
  In5 In 0.50000 0.27697 0.08565 1.00000
  In6 In 0.50000 0.72303 0.91435 1.00000
  In7 In 0.50000 0.77697 0.41435 1.00000
  In8 In 0.50000 0.22303 0.58565 1.00000
  In9 In 0.00000 0.58367 0.41607 1.00000
  In10 In 0.00000 0.41633 0.58393 1.00000
  In11 In 0.00000 0.08367 0.08393 1.00000
  In12 In 0.00000 0.91633 0.91607 1.00000

Get direct link