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AcTe2As2Pd7

Alexandria ALEX

Alex-ID: agm004592999 · Space group: C2/m (#12)

Basic Information

Formula
AcTe2As2Pd7
Alex-ID
agm004592999
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.36
ų
Cell a
4.6857
Å
Cell b
4.6857
Å
Cell c
11.8826
Å
α angle
86.15
°
β angle
86.15
°
γ angle
98.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTe2As2Pd7
Ac
1.00 · 8.3%
Te
2.00 · 16.7%
As
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2023
eV/atom
Formation energy
-0.4151
eV/atom
Corrected total energy
-61.0220
eV
Raw total energy
-61.0220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2307
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_163_spg12

Decomposition

Ac(TePd2)2 AsPd3 Ac2Te3 Te2Pd3

Computed at

2022-06-25 08:00:24.368839

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: agm004592999).

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 agm004592999
data_agm004592999
_cell_length_a     4.68572
_cell_length_b     4.68572
_cell_length_c     11.88258
_cell_angle_alpha  86.15369
_cell_angle_beta   86.15369
_cell_angle_gamma  98.92851
_cell_volume       256.35591
_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 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.84209 0.84209 0.38766 1.00000
  Te2 Te 0.15791 0.15791 0.61234 1.00000
  As1 As 0.67657 0.67657 0.80750 1.00000
  As2 As 0.32343 0.32343 0.19250 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.36056 0.36056 0.40506 1.00000
  Pd3 Pd 0.63944 0.63944 0.59494 1.00000
  Pd4 Pd 0.84279 0.44355 0.23654 1.00000
  Pd5 Pd 0.44355 0.84279 0.23654 1.00000
  Pd6 Pd 0.55645 0.15721 0.76346 1.00000
  Pd7 Pd 0.15721 0.55645 0.76346 1.00000
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