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Ac3Tl2Pd3

Alexandria ALEX

Alex-ID: agm003328862 · Space group: Immm (#71)

Basic Information

Formula
Ac3Tl2Pd3
Alex-ID
agm003328862
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
221.86
ų
Cell a
3.8364
Å
Cell b
5.3860
Å
Cell c
11.2344
Å
α angle
103.87
°
β angle
99.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Tl2Pd3
Ac
3.00 · 37.5%
Tl
2.00 · 25.0%
Pd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1766
eV/atom
Formation energy
-0.5375
eV/atom
Corrected total energy
-36.9360
eV
Raw total energy
-36.9360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_16_spg71

Decomposition

Ac2TlPd2 AcTlPd

Computed at

2022-01-22 22:37:48.895707

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: agm003328862).

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 agm003328862
data_agm003328862
_cell_length_a     3.83643
_cell_length_b     5.38603
_cell_length_c     11.23437
_cell_angle_alpha  103.86956
_cell_angle_beta   99.83116
_cell_angle_gamma  90.00000
_cell_volume       221.85627
_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 0.62483 0.62483 0.24967 1.00000
  Ac2 Ac 0.37517 0.37517 0.75033 1.00000
  Ac3 Ac 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.73007 0.23007 0.46014 1.00000
  Tl2 Tl 0.26993 0.76993 0.53986 1.00000
  Pd1 Pd 0.11924 0.11924 0.23848 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pd3 Pd 0.88076 0.88076 0.76152 1.00000
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