Navigation

HEAS Data Platform · Materials Science Database

CaTePd3

Alexandria ALEX

Alex-ID: agm005845751 · Space group: P2_1/m (#11)

Basic Information

Formula
CaTePd3
Alex-ID
agm005845751
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
201.21
ų
Cell a
5.2220
Å
Cell b
6.6082
Å
Cell c
5.8724
Å
α angle
90.00
°
β angle
90.00
°
γ angle
96.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTePd3
Ca
2.00 · 20.0%
Te
2.00 · 20.0%
Pd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0860
eV/atom
Formation energy
-0.5800
eV/atom
Corrected total energy
-47.2440
eV
Raw total energy
-47.2440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0309
eV
DOS at Fermi level
5.4592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_650_spg11

Decomposition

TePd8 CaPd3 CaTe

Computed at

2023-07-03 02:07:07.168130

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: agm005845751).

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 agm005845751
data_agm005845751
_cell_length_a     5.22203
_cell_length_b     6.60823
_cell_length_c     5.87238
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  96.83406
_cell_volume       201.20642
_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
  Ca1 Ca 0.15857 0.67178 0.75000 1.00000
  Ca2 Ca 0.84143 0.32822 0.25000 1.00000
  Te1 Te 0.86318 0.14670 0.75000 1.00000
  Te2 Te 0.13682 0.85330 0.25000 1.00000
  Pd1 Pd 0.66839 0.83441 0.00463 1.00000
  Pd2 Pd 0.33161 0.16559 0.50463 1.00000
  Pd3 Pd 0.37579 0.52508 0.25000 1.00000
  Pd4 Pd 0.33161 0.16559 0.99537 1.00000
  Pd5 Pd 0.62421 0.47492 0.75000 1.00000
  Pd6 Pd 0.66839 0.83441 0.49537 1.00000
Get direct link