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AcTlPd

Alexandria ALEX

Alex-ID: agm017684348 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
AcTlPd
Alex-ID
agm017684348
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
169.86
ų
Cell a
9.4860
Å
Cell b
9.4860
Å
Cell c
4.4279
Å
α angle
90.00
°
β angle
90.00
°
γ angle
154.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTlPd
Ac
2.00 · 33.3%
Tl
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-0.6253
eV/atom
Corrected total energy
-27.0871
eV
Raw total energy
-27.0871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0325
eV
DOS at Fermi level
4.0453
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

AcTlPd

Computed at

2024-11-08 15:29:10.941238

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: agm017684348).

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 agm017684348
data_agm017684348
_cell_length_a     9.48599
_cell_length_b     9.48599
_cell_length_c     4.42786
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.76555
_cell_volume       169.86283
_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 0.59439 0.40561 0.75000 1.00000
  Ac2 Ac 0.40561 0.59439 0.25000 1.00000
  Tl1 Tl 0.21014 0.78986 0.25000 1.00000
  Tl2 Tl 0.78986 0.21014 0.75000 1.00000
  Pd1 Pd 0.95001 0.04999 0.75000 1.00000
  Pd2 Pd 0.04999 0.95001 0.25000 1.00000
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