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PaSb2Te

Alexandria ALEX

Alex-ID: agm005751900 · Space group: I4/mmm (#139)

Basic Information

Formula
PaSb2Te
Alex-ID
agm005751900
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
210.23
ų
Cell a
6.2221
Å
Cell b
6.2221
Å
Cell c
6.2513
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaSb2Te
Pa
2.00 · 25.0%
Sb
4.00 · 50.0%
Te
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1120
eV/atom
Formation energy
-0.4105
eV/atom
Corrected total energy
-45.0542
eV
Raw total energy
-45.0541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
6.4772
Total magnetisation
-0.0019
μB

Additional Information

Prototype ID

ABC2_1002_spg139

Decomposition

PaSbTe Sb

Computed at

2023-07-13 10:21:22.591726

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: agm005751900).

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 agm005751900
data_agm005751900
_cell_length_a     6.22206
_cell_length_b     6.22207
_cell_length_c     6.25130
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.69694
_cell_volume       210.22706
_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
  Pa1 Pa 0.75007 0.75007 0.25000 1.00000
  Pa2 Pa 0.24993 0.24993 0.75000 1.00000
  Sb1 Sb 0.75007 0.24993 0.50000 1.00000
  Sb2 Sb 0.24993 0.75007 0.50000 1.00000
  Sb3 Sb 0.75007 0.24993 0.00000 1.00000
  Sb4 Sb 0.24993 0.75007 0.00000 1.00000
  Te1 Te 0.74986 0.74986 0.75000 1.00000
  Te2 Te 0.25014 0.25014 0.25000 1.00000
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