Navigation

HEAS Data Platform · Materials Science Database

Mg12Tl3Pd

Alexandria ALEX

Alex-ID: agm005909072 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Mg12Tl3Pd
Alex-ID
agm005909072
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
352.23
ų
Cell a
4.4941
Å
Cell b
4.4941
Å
Cell c
17.4399
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg12Tl3Pd
Mg
12.00 · 75.0%
Tl
3.00 · 18.8%
Pd
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-0.1145
eV/atom
Corrected total energy
-33.2585
eV
Raw total energy
-33.2585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

Mg6Tl2Pd Mg29Pd4 Mg2Tl

Computed at

2023-07-22 02:29:03.910323

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: agm005909072).

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 agm005909072
data_agm005909072
_cell_length_a     4.49406
_cell_length_b     4.49407
_cell_length_c     17.43990
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       352.22702
_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 0.50000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.23808 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Mg4 Mg 0.50000 0.50000 0.76192 1.00000
  Mg5 Mg 0.50000 0.00000 0.10691 1.00000
  Mg6 Mg 0.50000 0.00000 0.36871 1.00000
  Mg7 Mg 0.50000 0.00000 0.63129 1.00000
  Mg8 Mg 0.50000 0.00000 0.89309 1.00000
  Mg9 Mg 0.00000 0.50000 0.10691 1.00000
  Mg10 Mg 0.00000 0.50000 0.36871 1.00000
  Mg11 Mg 0.00000 0.50000 0.63129 1.00000
  Mg12 Mg 0.00000 0.50000 0.89309 1.00000
  Tl1 Tl 0.00000 0.00000 0.23865 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  Tl3 Tl 0.00000 0.00000 0.76135 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
Get direct link