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CaTlPd

Alexandria ALEX

Alex-ID: agm070035979 · Space group: C2/m (#12)

Basic Information

Formula
CaTlPd
Alex-ID
agm070035979
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.86
ų
Cell a
5.8449
Å
Cell b
5.8449
Å
Cell c
7.3994
Å
α angle
58.07
°
β angle
121.93
°
γ angle
134.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTlPd
Ca
2.00 · 33.3%
Tl
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
-0.5242
eV/atom
Corrected total energy
-22.2677
eV
Raw total energy
-22.2677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
3.6105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10861_spg12

Decomposition

CaTlPd

Computed at

2025-04-14 23:45:42

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: agm070035979).

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 agm070035979
data_agm070035979
_cell_length_a     5.84492
_cell_length_b     5.84492
_cell_length_c     7.39935
_cell_angle_alpha  58.07093
_cell_angle_beta   121.92907
_cell_angle_gamma  134.87038
_cell_volume       146.85891
_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 0.56730 0.43270 0.32854 1.00000
  Ca2 Ca 0.43270 0.56730 0.67146 1.00000
  Tl1 Tl 0.17562 0.82438 0.09446 1.00000
  Tl2 Tl 0.82438 0.17562 0.90554 1.00000
  Pd1 Pd 0.14509 0.85491 0.67800 1.00000
  Pd2 Pd 0.85491 0.14509 0.32200 1.00000
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