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Y3ThSe4

Alexandria ALEX

Alex-ID: agm003559643 · Space group: Cmmm (#65)

Basic Information

Formula
Y3ThSe4
Alex-ID
agm003559643
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
197.77
ų
Cell a
4.0812
Å
Cell b
7.1607
Å
Cell c
7.1607
Å
α angle
109.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3ThSe4
Y
3.00 · 37.5%
Th
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-1.6905
eV/atom
Corrected total energy
-54.2977
eV
Raw total energy
-54.2977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

Y4ThSe5 YTh4Se5

Computed at

2022-03-23 02:05:38.214044

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: agm003559643).

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 agm003559643
data_agm003559643
_cell_length_a     4.08115
_cell_length_b     7.16067
_cell_length_c     7.16067
_cell_angle_alpha  109.07229
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.77482
_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 0.50000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.00000 0.25895 0.25895 1.00000
  Se2 Se 0.50000 0.74581 0.25419 1.00000
  Se3 Se 0.00000 0.74105 0.74105 1.00000
  Se4 Se 0.50000 0.25419 0.74581 1.00000
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