Navigation

HEAS Data Platform · Materials Science Database

Ge(Te2Pd)2

Alexandria ALEX

Alex-ID: agm096210010 · Space group: P1 (#1)

Basic Information

Formula
Ge(Te2Pd)2
Alex-ID
agm096210010
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
186.40
ų
Cell a
6.0492
Å
Cell b
4.3085
Å
Cell c
7.2928
Å
α angle
86.64
°
β angle
88.91
°
γ angle
100.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge(Te2Pd)2
Ge
1.00 · 14.3%
Te
4.00 · 57.1%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1337
eV/atom
Formation energy
-0.1653
eV/atom
Corrected total energy
-28.7270
eV
Raw total energy
-28.7270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1953
eV
DOS at Fermi level
3.5861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_427_spg1

Decomposition

Te2Pd GeTe GePd

Computed at

2025-04-10 19:10:39

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: agm096210010).

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 agm096210010
data_agm096210010
_cell_length_a     6.04924
_cell_length_b     4.30851
_cell_length_c     7.29279
_cell_angle_alpha  86.63764
_cell_angle_beta   88.91165
_cell_angle_gamma  100.63279
_cell_volume       186.40217
_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
  Ge1 Ge 0.50995 0.00422 0.02062 1.00000
  Te1 Te 0.73994 0.55115 0.18726 1.00000
  Te2 Te 0.77653 0.95819 0.69631 1.00000
  Te3 Te 0.18047 0.07778 0.33101 1.00000
  Te4 Te 0.25119 0.47338 0.78494 1.00000
  Pd1 Pd 0.07569 0.92035 0.97695 1.00000
  Pd2 Pd 0.96623 0.51494 0.50292 1.00000
Get direct link