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Sb2Te5Pd12

Alexandria ALEX

Alex-ID: agm003370282 · Space group: C2/m (#12)

Basic Information

Formula
Sb2Te5Pd12
Alex-ID
agm003370282
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
392.22
ų
Cell a
7.1802
Å
Cell b
7.7969
Å
Cell c
8.3221
Å
α angle
106.35
°
β angle
90.00
°
γ angle
117.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2Te5Pd12
Sb
2.00 · 10.5%
Te
5.00 · 26.3%
Pd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1668
eV/atom
Formation energy
-0.2407
eV/atom
Corrected total energy
-90.8398
eV
Raw total energy
-90.8398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
8.7868
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_34_spg12

Decomposition

Sb3Pd8 Sb8Pd11 Te2Pd3

Computed at

2022-02-07 08:53:01.335076

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: agm003370282).

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 agm003370282
data_agm003370282
_cell_length_a     7.18023
_cell_length_b     7.79688
_cell_length_c     8.32207
_cell_angle_alpha  106.35208
_cell_angle_beta   90.00000
_cell_angle_gamma  117.41649
_cell_volume       392.21724
_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
  Sb1 Sb 0.77053 1.00000 0.00000 1.00000
  Sb2 Sb 0.22947 0.00000 1.00000 1.00000
  Te1 Te 0.25239 0.50479 0.57796 1.00000
  Te2 Te 0.32817 0.65635 0.15198 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Te4 Te 0.67183 0.34365 0.84802 1.00000
  Te5 Te 0.74761 0.49521 0.42204 1.00000
  Pd1 Pd 0.09699 0.19397 0.26149 1.00000
  Pd2 Pd 0.08814 0.59312 0.86232 1.00000
  Pd3 Pd 0.50498 0.59312 0.86232 1.00000
  Pd4 Pd 0.18433 0.76763 0.45203 1.00000
  Pd5 Pd 0.58330 0.76763 0.45203 1.00000
  Pd6 Pd 0.46593 0.93186 0.76280 1.00000
  Pd7 Pd 0.53407 0.06814 0.23720 1.00000
  Pd8 Pd 0.81567 0.23237 0.54797 1.00000
  Pd9 Pd 0.41670 0.23237 0.54797 1.00000
  Pd10 Pd 0.91186 0.40688 0.13768 1.00000
  Pd11 Pd 0.49502 0.40688 0.13768 1.00000
  Pd12 Pd 0.90301 0.80603 0.73851 1.00000
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