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CaTlPd3

Alexandria ALEX

Alex-ID: agm003712840 · Space group: R3m (#160)

Basic Information

Formula
CaTlPd3
Alex-ID
agm003712840
Elements
3
Sites
5
Space group
R3m (#160)
Crystal system
trigonal
Volume
117.33
ų
Cell a
4.9152
Å
Cell b
4.9152
Å
Cell c
4.9152
Å
α angle
94.95
°
β angle
94.95
°
γ angle
94.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTlPd3
Ca
1.00 · 20.0%
Tl
1.00 · 20.0%
Pd
3.00 · 60.0%

Energy & Stability

Energy above hull
0.6133
eV/atom
Formation energy
0.1109
eV/atom
Corrected total energy
-19.3922
eV
Raw total energy
-19.3922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1085_spg160

Decomposition

TlPd CaTlPd2 Ca3TlPd8

Computed at

2022-04-15 12:44:51.272343

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: agm003712840).

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 agm003712840
data_agm003712840
_cell_length_a     4.91516
_cell_length_b     4.91516
_cell_length_c     4.91516
_cell_angle_alpha  94.95359
_cell_angle_beta   94.95359
_cell_angle_gamma  94.95359
_cell_volume       117.33151
_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 0.11490 0.11490 0.11490 1.00000
  Tl1 Tl 0.72447 0.72447 0.72447 1.00000
  Pd1 Pd 0.68109 0.30227 0.30227 1.00000
  Pd2 Pd 0.30227 0.68109 0.30227 1.00000
  Pd3 Pd 0.30227 0.30227 0.68109 1.00000
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