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Y(ThSe2)2

Alexandria ALEX

Alex-ID: agm014353531 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Y(ThSe2)2
Alex-ID
agm014353531
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
202.87
ų
Cell a
7.1854
Å
Cell b
7.1854
Å
Cell c
4.1310
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(ThSe2)2
Y
1.00 · 14.3%
Th
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-1.7199
eV/atom
Corrected total energy
-47.3093
eV
Raw total energy
-47.3093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1819
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_395_spg139

Decomposition

Th2Se3 Y5Se6 Th5Se6

Computed at

2025-05-28 14:23:20

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: agm014353531).

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 agm014353531
data_agm014353531
_cell_length_a     7.18545
_cell_length_b     7.18545
_cell_length_c     4.13099
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.98250
_cell_volume       202.86668
_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 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.75694 0.75694 0.50000 1.00000
  Se2 Se 0.74430 0.25570 0.00000 1.00000
  Se3 Se 0.24306 0.24306 0.50000 1.00000
  Se4 Se 0.25570 0.74430 0.00000 1.00000
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