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Sc(PaTe2)2

Alexandria ALEX

Alex-ID: agm003454149 · Space group: C2/m (#12)

Basic Information

Formula
Sc(PaTe2)2
Alex-ID
agm003454149
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.73
ų
Cell a
4.0663
Å
Cell b
7.0500
Å
Cell c
8.4847
Å
α angle
113.83
°
β angle
103.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(PaTe2)2
Sc
1.00 · 14.3%
Pa
2.00 · 28.6%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
-0.8858
eV/atom
Corrected total energy
-44.0965
eV
Raw total energy
-44.0965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
8.8947
Total magnetisation
2.6264
μB

Additional Information

Prototype ID

AB2C4_157_spg12

Decomposition

Sc3Te4 Pa7Te PaTe2

Computed at

2022-02-19 14:41:20.585956

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: agm003454149).

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 agm003454149
data_agm003454149
_cell_length_a     4.06635
_cell_length_b     7.04999
_cell_length_c     8.48467
_cell_angle_alpha  113.83115
_cell_angle_beta   103.86464
_cell_angle_gamma  90.00000
_cell_volume       214.72786
_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 0.75086 0.75609 0.50172 1.00000
  Pa2 Pa 0.24914 0.24391 0.49828 1.00000
  Te1 Te 0.88637 0.22267 0.77273 1.00000
  Te2 Te 0.11363 0.77733 0.22727 1.00000
  Te3 Te 0.61321 0.28825 0.22642 1.00000
  Te4 Te 0.38679 0.71175 0.77358 1.00000
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