Navigation

HEAS Data Platform · Materials Science Database

Mg5TlPd6

Alexandria ALEX

Alex-ID: agm006111086 · Space group: Immm (#71)

Basic Information

Formula
Mg5TlPd6
Alex-ID
agm006111086
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
199.94
ų
Cell a
4.5301
Å
Cell b
7.8918
Å
Cell c
7.8918
Å
α angle
120.04
°
β angle
106.68
°
γ angle
106.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5TlPd6
Mg
5.00 · 41.7%
Tl
1.00 · 8.3%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-0.6303
eV/atom
Corrected total energy
-49.0603
eV
Raw total energy
-49.0603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Mg2TlPd5 Tl MgPd

Computed at

2023-08-31 13:39:27.711450

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: agm006111086).

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 agm006111086
data_agm006111086
_cell_length_a     4.53012
_cell_length_b     7.89181
_cell_length_c     7.89181
_cell_angle_alpha  120.03843
_cell_angle_beta   106.67932
_cell_angle_gamma  106.67931
_cell_volume       199.93928
_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 0.16553 0.83447 1.00000
  Mg2 Mg 1.00000 0.33228 0.66773 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Mg4 Mg 0.00000 0.66772 0.33227 1.00000
  Mg5 Mg 0.50000 0.83447 0.16553 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.25565 0.08520 0.42611 1.00000
  Pd2 Pd 0.74435 0.57389 0.91480 1.00000
  Pd3 Pd 0.76353 0.26354 0.26354 1.00000
  Pd4 Pd 0.23647 0.73646 0.73646 1.00000
  Pd5 Pd 0.25565 0.42611 0.08520 1.00000
  Pd6 Pd 0.74435 0.91480 0.57389 1.00000
Get direct link