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Mg6TePd12

Alexandria ALEX

Alex-ID: agm003690455 · Space group: R-3m (#166)

Basic Information

Formula
Mg6TePd12
Alex-ID
agm003690455
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
328.14
ų
Cell a
7.1467
Å
Cell b
7.1467
Å
Cell c
7.1467
Å
α angle
103.60
°
β angle
103.60
°
γ angle
103.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6TePd12
Mg
6.00 · 31.6%
Te
1.00 · 5.3%
Pd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2089
eV/atom
Formation energy
-0.3935
eV/atom
Corrected total energy
-82.5005
eV
Raw total energy
-82.5005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_25_spg166

Decomposition

Mg2TePd5 MgTePd5 Mg3Pd5

Computed at

2022-04-13 01:04:50.538999

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: agm003690455).

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 agm003690455
data_agm003690455
_cell_length_a     7.14673
_cell_length_b     7.14673
_cell_length_c     7.14673
_cell_angle_alpha  103.59975
_cell_angle_beta   103.59975
_cell_angle_gamma  103.59975
_cell_volume       328.14268
_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 0.83415 0.83427 0.55092 1.00000
  Mg2 Mg 0.44908 0.16585 0.16573 1.00000
  Mg3 Mg 0.16573 0.44908 0.16585 1.00000
  Mg4 Mg 0.16585 0.16573 0.44908 1.00000
  Mg5 Mg 0.55092 0.83415 0.83427 1.00000
  Mg6 Mg 0.83427 0.55092 0.83415 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.80800 0.42591 0.42569 1.00000
  Pd2 Pd 0.42569 0.80800 0.42591 1.00000
  Pd3 Pd 0.42591 0.42569 0.80800 1.00000
  Pd4 Pd 0.19200 0.57409 0.57431 1.00000
  Pd5 Pd 0.57431 0.19200 0.57409 1.00000
  Pd6 Pd 0.57409 0.57431 0.19200 1.00000
  Pd7 Pd 0.99988 0.73652 0.26335 1.00000
  Pd8 Pd 0.26348 0.73665 0.00012 1.00000
  Pd9 Pd 0.73665 0.00012 0.26348 1.00000
  Pd10 Pd 0.00012 0.26348 0.73665 1.00000
  Pd11 Pd 0.73652 0.26335 0.99988 1.00000
  Pd12 Pd 0.26335 0.99988 0.73652 1.00000
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