Navigation

HEAS Data Platform · Materials Science Database

Ce3(Te2Pd)2

Alexandria ALEX

Alex-ID: agm005652447 · Space group: C2/m (#12)

Basic Information

Formula
Ce3(Te2Pd)2
Alex-ID
agm005652447
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.34
ų
Cell a
4.3186
Å
Cell b
8.6297
Å
Cell c
7.9055
Å
α angle
118.83
°
β angle
90.00
°
γ angle
104.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(Te2Pd)2
Ce
3.00 · 33.3%
Te
4.00 · 44.4%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0815
eV/atom
Formation energy
-1.0987
eV/atom
Corrected total energy
-50.6426
eV
Raw total energy
-50.6426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
18.9987
Total magnetisation
3.5013
μB

Additional Information

Prototype ID

A2B3C4_1140_spg12

Decomposition

Ce3Te4Pd3 CePd3 Ce2Te3

Computed at

2023-06-27 22:25:07.099478

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: agm005652447).

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 agm005652447
data_agm005652447
_cell_length_a     4.31858
_cell_length_b     8.62970
_cell_length_c     7.90549
_cell_angle_alpha  118.83382
_cell_angle_beta   90.00000
_cell_angle_gamma  104.49031
_cell_volume       247.34339
_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
  Ce1 Ce 0.87279 0.74558 0.37372 1.00000
  Ce2 Ce 0.12721 0.25442 0.62628 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.78651 0.57302 0.80635 1.00000
  Te2 Te 0.21349 0.42698 0.19365 1.00000
  Te3 Te 0.49324 0.98649 0.27362 1.00000
  Te4 Te 0.50676 0.01351 0.72638 1.00000
  Pd1 Pd 0.67887 0.35774 0.38263 1.00000
  Pd2 Pd 0.32113 0.64226 0.61737 1.00000
Get direct link