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Ca(TlPd2)2

Alexandria ALEX

Alex-ID: agm005899731 · Space group: Fmmm (#69)

Basic Information

Formula
Ca(TlPd2)2
Alex-ID
agm005899731
Elements
3
Sites
14
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
279.94
ų
Cell a
9.5489
Å
Cell b
5.6534
Å
Cell c
5.9060
Å
α angle
118.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(TlPd2)2
Ca
2.00 · 14.3%
Tl
4.00 · 28.6%
Pd
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1104
eV/atom
Formation energy
-0.3065
eV/atom
Corrected total energy
-59.3030
eV
Raw total energy
-59.3030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.5522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2463_spg69

Decomposition

TlPd CaTlPd2 Ca3TlPd8

Computed at

2023-09-04 06:32:08

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: agm005899731).

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 agm005899731
data_agm005899731
_cell_length_a     9.54886
_cell_length_b     5.65340
_cell_length_c     5.90605
_cell_angle_alpha  118.59475
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       279.94079
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.00000 0.68228 0.36456 1.00000
  Tl2 Tl 0.00000 0.31772 0.63544 1.00000
  Tl3 Tl 0.50000 0.81772 0.63544 1.00000
  Tl4 Tl 0.50000 0.18228 0.36456 1.00000
  Pd1 Pd 0.79321 0.50220 1.00000 1.00000
  Pd2 Pd 0.75000 0.50057 0.50000 1.00000
  Pd3 Pd 0.75000 0.00057 0.50000 1.00000
  Pd4 Pd 0.70679 0.00220 1.00000 1.00000
  Pd5 Pd 0.29321 0.99780 0.00000 1.00000
  Pd6 Pd 0.25000 0.99943 0.50000 1.00000
  Pd7 Pd 0.25000 0.49943 0.50000 1.00000
  Pd8 Pd 0.20679 0.49780 0.00000 1.00000
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