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ScPaTe4

Alexandria ALEX

Alex-ID: agm005779054 · Space group: C2/m (#12)

Basic Information

Formula
ScPaTe4
Alex-ID
agm005779054
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.68
ų
Cell a
4.2810
Å
Cell b
8.2141
Å
Cell c
7.2132
Å
α angle
115.75
°
β angle
90.00
°
γ angle
105.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScPaTe4
Sc
1.00 · 16.7%
Pa
1.00 · 16.7%
Te
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.9675
eV/atom
Corrected total energy
-34.2017
eV
Raw total energy
-34.2017
eV

Electronic Structure

Indirect band gap
0.6910
eV
Direct band gap
0.7417
eV
DOS at Fermi level
-0.1880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1490_spg12

Decomposition

Sc2Te3 PaTe3 PaTe2

Computed at

2023-07-31 07:11:28.119130

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: agm005779054).

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 agm005779054
data_agm005779054
_cell_length_a     4.28097
_cell_length_b     8.21405
_cell_length_c     7.21325
_cell_angle_alpha  115.75291
_cell_angle_beta   90.00000
_cell_angle_gamma  105.10496
_cell_volume       218.68334
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.38069 0.76139 0.04261 1.00000
  Te2 Te 0.12431 0.24862 0.45263 1.00000
  Te3 Te 0.61931 0.23861 0.95739 1.00000
  Te4 Te 0.87569 0.75138 0.54737 1.00000
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