Navigation

HEAS Data Platform · Materials Science Database

Ce6TcPd8

Alexandria ALEX

Alex-ID: agm072126154 · Space group: P1 (#1)

Basic Information

Formula
Ce6TcPd8
Alex-ID
agm072126154
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
314.86
ų
Cell a
5.8806
Å
Cell b
7.7788
Å
Cell c
8.2289
Å
α angle
116.07
°
β angle
98.40
°
γ angle
103.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6TcPd8
Ce
6.00 · 40.0%
Tc
1.00 · 6.7%
Pd
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0941
eV/atom
Formation energy
-0.6215
eV/atom
Corrected total energy
-96.8341
eV
Raw total energy
-96.8341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
23.9009
Total magnetisation
2.2330
μB

Additional Information

Prototype ID

AB6C8_565_spg2

Decomposition

CePd3 Tc CePd

Computed at

2024-10-08 13:07:01.059648

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: agm072126154).

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 agm072126154
data_agm072126154
_cell_length_a     5.88057
_cell_length_b     7.77878
_cell_length_c     8.22887
_cell_angle_alpha  116.07298
_cell_angle_beta   98.40423
_cell_angle_gamma  103.62989
_cell_volume       314.85773
_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 0.65572 0.98031 0.40283 1.00000
  Ce2 Ce 0.86998 0.97818 0.02223 1.00000
  Ce3 Ce 0.26569 0.75747 0.70985 1.00000
  Ce4 Ce 0.39979 0.31400 0.46458 1.00000
  Ce5 Ce 0.16493 0.29334 0.84279 1.00000
  Ce6 Ce 0.79368 0.53079 0.16551 1.00000
  Tc1 Tc 0.51881 0.60406 0.95206 1.00000
  Pd1 Pd 0.75555 0.76383 0.60323 1.00000
  Pd2 Pd 0.30769 0.54237 0.27114 1.00000
  Pd3 Pd 0.20533 0.79581 0.11038 1.00000
  Pd4 Pd 0.14563 0.94083 0.47267 1.00000
  Pd5 Pd 0.61842 0.15066 0.78393 1.00000
  Pd6 Pd 0.84788 0.49995 0.75352 1.00000
  Pd7 Pd 0.91533 0.35242 0.39412 1.00000
  Pd8 Pd 0.43271 0.14002 0.08240 1.00000
Get direct link