Navigation

HEAS Data Platform · Materials Science Database

Mg5Tl(InPd)2

Alexandria ALEX

Alex-ID: agm005143444 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Mg5Tl(InPd)2
Alex-ID
agm005143444
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
423.27
ų
Cell a
4.1381
Å
Cell b
10.1137
Å
Cell c
10.1137
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Tl(InPd)2
Mg
10.00 · 50.0%
Tl
2.00 · 10.0%
In
4.00 · 20.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-0.3045
eV/atom
Corrected total energy
-58.6177
eV
Raw total energy
-58.6177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
7.0052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Mg6Tl2Pd Mg6In2Pd Mg2InPd Tl

Computed at

2022-07-14 23:20:34.665996

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: agm005143444).

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 agm005143444
data_agm005143444
_cell_length_a     4.13812
_cell_length_b     10.11369
_cell_length_c     10.11369
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       423.27469
_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 0.20896 0.07825 1.00000
  Mg2 Mg 0.50000 0.79104 0.92175 1.00000
  Mg3 Mg 0.50000 0.07825 0.79104 1.00000
  Mg4 Mg 0.50000 0.70896 0.42175 1.00000
  Mg5 Mg 0.50000 0.92175 0.20896 1.00000
  Mg6 Mg 0.50000 0.29104 0.57825 1.00000
  Mg7 Mg 0.50000 0.57825 0.70896 1.00000
  Mg8 Mg 0.50000 0.42175 0.29104 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 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.67142 0.17142 1.00000
  In2 In 0.00000 0.32858 0.82858 1.00000
  In3 In 0.00000 0.17142 0.32858 1.00000
  In4 In 0.00000 0.82858 0.67142 1.00000
  Pd1 Pd 0.00000 0.12301 0.62301 1.00000
  Pd2 Pd 0.00000 0.87699 0.37699 1.00000
  Pd3 Pd 0.00000 0.62301 0.87699 1.00000
  Pd4 Pd 0.00000 0.37699 0.12301 1.00000
Get direct link