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AcTePd

Alexandria ALEX

Alex-ID: agm005647252 · Space group: C2/m (#12)

Basic Information

Formula
AcTePd
Alex-ID
agm005647252
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.13
ų
Cell a
4.4113
Å
Cell b
5.6944
Å
Cell c
7.1901
Å
α angle
99.81
°
β angle
107.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTePd
Ac
2.00 · 33.3%
Te
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2286
eV/atom
Formation energy
-1.0011
eV/atom
Corrected total energy
-30.8924
eV
Raw total energy
-30.8924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0422
eV
DOS at Fermi level
4.1215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7719_spg12

Decomposition

Ac3Pd5 Ac4Pd13 Ac2Te3

Computed at

2023-06-18 05:36:01.217296

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: agm005647252).

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 agm005647252
data_agm005647252
_cell_length_a     4.41135
_cell_length_b     5.69442
_cell_length_c     7.19011
_cell_angle_alpha  99.81109
_cell_angle_beta   107.86437
_cell_angle_gamma  90.00000
_cell_volume       169.13024
_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 0.12395 0.80094 0.24791 1.00000
  Ac2 Ac 0.87605 0.19906 0.75209 1.00000
  Te1 Te 0.39979 0.73141 0.79957 1.00000
  Te2 Te 0.60021 0.26859 0.20043 1.00000
  Pd1 Pd 0.23932 0.33589 0.47864 1.00000
  Pd2 Pd 0.76068 0.66411 0.52136 1.00000
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