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Sc2Te5H2

Alexandria ALEX

Alex-ID: agm007115876 · Space group: P-1 (#2)

Basic Information

Formula
Sc2Te5H2
Alex-ID
agm007115876
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
272.70
ų
Cell a
6.6578
Å
Cell b
7.5220
Å
Cell c
5.9457
Å
α angle
109.73
°
β angle
95.25
°
γ angle
99.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Te5H2
Sc
2.00 · 22.2%
Te
5.00 · 55.6%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2155
eV/atom
Formation energy
-0.4871
eV/atom
Corrected total energy
-39.2352
eV
Raw total energy
-39.2352
eV

Electronic Structure

Indirect band gap
0.5375
eV
Direct band gap
0.5923
eV
DOS at Fermi level
-0.0804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_806_spg2

Decomposition

TeH2 Sc2Te3 Te

Computed at

2024-03-05 09:40:11.511578

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: agm007115876).

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 agm007115876
data_agm007115876
_cell_length_a     6.65782
_cell_length_b     7.52201
_cell_length_c     5.94574
_cell_angle_alpha  109.72699
_cell_angle_beta   95.25287
_cell_angle_gamma  99.72319
_cell_volume       272.69767
_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 0.87990 0.58581 0.72178 1.00000
  Sc2 Sc 0.12010 0.41419 0.27822 1.00000
  Te1 Te 0.55030 0.34111 0.29840 1.00000
  Te2 Te 0.44970 0.65889 0.70160 1.00000
  Te3 Te 0.26225 0.75042 0.12945 1.00000
  Te4 Te 0.73775 0.24958 0.87055 1.00000
  Te5 Te 0.00000 0.00000 0.00000 1.00000
  H1 H 0.00750 0.37452 0.55185 1.00000
  H2 H 0.99250 0.62548 0.44815 1.00000
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