Navigation

HEAS Data Platform · Materials Science Database

GeTe4Pd

Alexandria ALEX

Alex-ID: agm005756566 · Space group: P2/m (#10)

Basic Information

Formula
GeTe4Pd
Alex-ID
agm005756566
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
157.84
ų
Cell a
4.1642
Å
Cell b
5.3199
Å
Cell c
7.1251
Å
α angle
90.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeTe4Pd
Ge
1.00 · 16.7%
Te
4.00 · 66.7%
Pd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-0.1726
eV/atom
Corrected total energy
-23.4125
eV
Raw total energy
-23.4125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
2.2195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_158_spg10

Decomposition

Te2Pd GeTe Te

Computed at

2023-07-28 11:29:53.313720

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: agm005756566).

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 agm005756566
data_agm005756566
_cell_length_a     4.16423
_cell_length_b     5.31991
_cell_length_c     7.12510
_cell_angle_alpha  90.35614
_cell_angle_beta   89.99997
_cell_angle_gamma  90.00007
_cell_volume       157.84178
_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 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.00000 0.22474 0.84682 1.00000
  Te2 Te 1.00000 0.77526 0.15318 1.00000
  Te3 Te 0.50000 0.21059 0.31552 1.00000
  Te4 Te 0.50000 0.78941 0.68448 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
Get direct link