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Sc5Te5H2

Alexandria ALEX

Alex-ID: agm003374034 · Space group: C2/m (#12)

Basic Information

Formula
Sc5Te5H2
Alex-ID
agm003374034
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.26
ų
Cell a
3.9449
Å
Cell b
7.7401
Å
Cell c
9.3048
Å
α angle
86.76
°
β angle
90.00
°
γ angle
104.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Te5H2
Sc
5.00 · 41.7%
Te
5.00 · 41.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1752
eV/atom
Formation energy
-0.9373
eV/atom
Corrected total energy
-65.0928
eV
Raw total energy
-65.0928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
7.5640
Total magnetisation
0.8386
μB

Additional Information

Prototype ID

A2B5C5_34_spg12

Decomposition

ScTe Sc3Te4 ScH2

Computed at

2022-02-08 18:11:11.166211

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: agm003374034).

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 agm003374034
data_agm003374034
_cell_length_a     3.94486
_cell_length_b     7.74007
_cell_length_c     9.30483
_cell_angle_alpha  86.75749
_cell_angle_beta   90.00000
_cell_angle_gamma  104.76374
_cell_volume       274.25865
_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 0.13419 0.26838 0.34664 1.00000
  Sc2 Sc 0.58460 0.16921 0.77015 1.00000
  Sc3 Sc 0.41540 0.83079 0.22985 1.00000
  Sc4 Sc 0.86581 0.73162 0.65336 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.50000 1.00000
  Te2 Te 0.62358 0.24715 0.09385 1.00000
  Te3 Te 0.78623 0.57246 0.35538 1.00000
  Te4 Te 0.21377 0.42754 0.64462 1.00000
  Te5 Te 0.37642 0.75285 0.90615 1.00000
  H1 H 0.04386 0.08771 0.79627 1.00000
  H2 H 0.95614 0.91229 0.20373 1.00000
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