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YScTe

Alexandria ALEX

Alex-ID: agm005671453 · Space group: P4/nmm (#129)

Basic Information

Formula
YScTe
Alex-ID
agm005671453
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
151.46
ų
Cell a
4.2452
Å
Cell b
4.2452
Å
Cell c
8.4044
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YScTe
Y
2.00 · 33.3%
Sc
2.00 · 33.3%
Te
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.8950
eV/atom
Corrected total energy
-37.2428
eV
Raw total energy
-37.2428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0260
eV
DOS at Fermi level
3.8492
Total magnetisation
1.0356
μB

Additional Information

Prototype ID

ABC_9911_spg59

Decomposition

Sc YTe

Computed at

2023-06-18 10:05:34.346319

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: agm005671453).

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 agm005671453
data_agm005671453
_cell_length_a     4.24523
_cell_length_b     4.24523
_cell_length_c     8.40436
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       151.46344
_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
  Y1 Y 0.00000 0.50000 0.86269 1.00000
  Y2 Y 0.50000 0.00000 0.13731 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.00000 0.50000 0.24084 1.00000
  Te2 Te 0.50000 0.00000 0.75916 1.00000
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