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Ac2Tl2ZnPd4

Alexandria ALEX

Alex-ID: agm004569142 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ac2Tl2ZnPd4
Alex-ID
agm004569142
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
212.51
ų
Cell a
6.5830
Å
Cell b
6.5830
Å
Cell c
6.5830
Å
α angle
97.38
°
β angle
115.83
°
γ angle
115.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Tl2ZnPd4
Ac
2.00 · 22.2%
Tl
2.00 · 22.2%
Zn
1.00 · 11.1%
Pd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1551
eV/atom
Formation energy
-0.4820
eV/atom
Corrected total energy
-39.3366
eV
Raw total energy
-39.3366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

AcZn2Pd3 AcTlPd2 AcTl3

Computed at

2022-06-19 23:25:43.617263

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: agm004569142).

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 agm004569142
data_agm004569142
_cell_length_a     6.58297
_cell_length_b     6.58297
_cell_length_c     6.58297
_cell_angle_alpha  97.38217
_cell_angle_beta   115.83344
_cell_angle_gamma  115.83344
_cell_volume       212.51210
_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
  Ac1 Ac 0.50000 0.75000 0.25000 1.00000
  Ac2 Ac 0.50000 0.25000 0.75000 1.00000
  Tl1 Tl 1.00000 0.68290 0.68290 1.00000
  Tl2 Tl 0.00000 0.31710 0.31710 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.74305 0.25695 1.00000
  Pd2 Pd 0.48610 0.74305 0.74305 1.00000
  Pd3 Pd 0.00000 0.25695 0.74305 1.00000
  Pd4 Pd 0.51390 0.25695 0.25695 1.00000
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