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LaTe2As2Pd7

Alexandria ALEX

Alex-ID: agm004592995 · Space group: C2/m (#12)

Basic Information

Formula
LaTe2As2Pd7
Alex-ID
agm004592995
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.70
ų
Cell a
4.6673
Å
Cell b
4.6673
Å
Cell c
11.7931
Å
α angle
86.83
°
β angle
86.83
°
γ angle
100.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTe2As2Pd7
La
1.00 · 8.3%
Te
2.00 · 16.7%
As
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2085
eV/atom
Formation energy
-0.4125
eV/atom
Corrected total energy
-61.8099
eV
Raw total energy
-61.8099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_163_spg12

Decomposition

La2As7Pd12 La2Te3Pd AsPd3 Te2Pd3

Computed at

2022-06-25 07:58:53.355257

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: agm004592995).

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 agm004592995
data_agm004592995
_cell_length_a     4.66731
_cell_length_b     4.66731
_cell_length_c     11.79315
_cell_angle_alpha  86.83128
_cell_angle_beta   86.83128
_cell_angle_gamma  100.43835
_cell_volume       251.70322
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.83844 0.83844 0.38665 1.00000
  Te2 Te 0.16156 0.16156 0.61335 1.00000
  As1 As 0.69060 0.69060 0.80990 1.00000
  As2 As 0.30940 0.30940 0.19010 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.35663 0.35663 0.40299 1.00000
  Pd3 Pd 0.64337 0.64337 0.59701 1.00000
  Pd4 Pd 0.83677 0.44390 0.22963 1.00000
  Pd5 Pd 0.44390 0.83677 0.22963 1.00000
  Pd6 Pd 0.55610 0.16323 0.77037 1.00000
  Pd7 Pd 0.16323 0.55610 0.77037 1.00000
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