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TlAgPd

Alexandria ALEX

Alex-ID: agm005658165 · Space group: Immm (#71)

Basic Information

Formula
TlAgPd
Alex-ID
agm005658165
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
117.74
ų
Cell a
4.6808
Å
Cell b
5.6724
Å
Cell c
5.6724
Å
α angle
96.20
°
β angle
65.63
°
γ angle
65.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAgPd
Tl
2.00 · 33.3%
Ag
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2313
eV/atom
Formation energy
0.0957
eV/atom
Corrected total energy
-20.2464
eV
Raw total energy
-20.2464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0911
eV
DOS at Fermi level
2.5180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_632_spg71

Decomposition

Ag TlPd

Computed at

2023-06-18 04:48:26.670772

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: agm005658165).

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 agm005658165
data_agm005658165
_cell_length_a     4.68076
_cell_length_b     5.67240
_cell_length_c     5.67240
_cell_angle_alpha  96.19702
_cell_angle_beta   65.63229
_cell_angle_gamma  65.63229
_cell_volume       117.73813
_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
  Tl1 Tl 0.74767 0.25233 0.25233 1.00000
  Tl2 Tl 0.25233 0.74767 0.74767 1.00000
  Ag1 Ag 0.50000 0.83382 0.16618 1.00000
  Ag2 Ag 0.50000 0.16618 0.83382 1.00000
  Pd1 Pd 1.00000 0.33660 0.66340 1.00000
  Pd2 Pd 0.00000 0.66340 0.33660 1.00000
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