Navigation

HEAS Data Platform · Materials Science Database

Mg5Tl3Pd

Alexandria ALEX

Alex-ID: agm072383050 · Space group: P1 (#1)

Basic Information

Formula
Mg5Tl3Pd
Alex-ID
agm072383050
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
210.97
ų
Cell a
5.1184
Å
Cell b
6.8334
Å
Cell c
6.4853
Å
α angle
103.53
°
β angle
86.77
°
γ angle
106.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Tl3Pd
Mg
5.00 · 55.6%
Tl
3.00 · 33.3%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1074
eV/atom
Formation energy
-0.1071
eV/atom
Corrected total energy
-21.2289
eV
Raw total energy
-21.2289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1236_spg2

Decomposition

Mg6Tl2Pd Mg3Pd Tl

Computed at

2024-09-25 22:34:06.236209

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: agm072383050).

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 agm072383050
data_agm072383050
_cell_length_a     5.11837
_cell_length_b     6.83336
_cell_length_c     6.48535
_cell_angle_alpha  103.52657
_cell_angle_beta   86.76629
_cell_angle_gamma  106.92398
_cell_volume       210.96974
_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 0.45802 0.50239 0.12955 1.00000
  Mg2 Mg 0.89916 0.29832 0.29079 1.00000
  Mg3 Mg 0.00637 0.74088 0.64379 1.00000
  Mg4 Mg 0.85983 0.32519 0.82336 1.00000
  Mg5 Mg 0.04827 0.81519 0.17393 1.00000
  Tl1 Tl 0.58334 0.89649 0.94319 1.00000
  Tl2 Tl 0.56569 0.91736 0.46501 1.00000
  Tl3 Tl 0.39897 0.38443 0.58685 1.00000
  Pd1 Pd 0.18031 0.11959 0.94350 1.00000
Get direct link