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CaLaTl4Pd3

Alexandria ALEX

Alex-ID: agm085771179 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
CaLaTl4Pd3
Alex-ID
agm085771179
Elements
4
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
236.30
ų
Cell a
5.6668
Å
Cell b
5.6668
Å
Cell c
8.4968
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLaTl4Pd3
Ca
1.00 · 11.1%
La
1.00 · 11.1%
Tl
4.00 · 44.4%
Pd
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1428
eV/atom
Formation energy
-0.3480
eV/atom
Corrected total energy
-35.1052
eV
Raw total energy
-35.1052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5184
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4_218_spg191

Decomposition

LaTl3 La8TlPd24 CaTlPd Tl

Computed at

2025-02-22 23:48:48

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: agm085771179).

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 agm085771179
data_agm085771179
_cell_length_a     5.66685
_cell_length_b     5.66685
_cell_length_c     8.49678
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       236.30255
_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
  La1 La 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.33333 0.66667 0.79719 1.00000
  Tl2 Tl 0.66667 0.33333 0.20281 1.00000
  Tl3 Tl 0.66667 0.33333 0.79719 1.00000
  Tl4 Tl 0.33333 0.66667 0.20281 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  Pd3 Pd 0.50000 0.50000 0.50000 1.00000
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