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Y7(ReSe)2

Alexandria ALEX

Alex-ID: agm008254751 · Space group: Imm2 (#44)

Basic Information

Formula
Y7(ReSe)2
Alex-ID
agm008254751
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
278.78
ų
Cell a
9.0560
Å
Cell b
9.0560
Å
Cell c
9.0560
Å
α angle
154.46
°
β angle
118.51
°
γ angle
67.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y7(ReSe)2
Y
7.00 · 63.6%
Re
2.00 · 18.2%
Se
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1146
eV/atom
Formation energy
-0.5877
eV/atom
Corrected total energy
-83.5837
eV
Raw total energy
-83.5837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
10.4929
Total magnetisation
0.2063
μB

Additional Information

Prototype ID

A2B2C7_82_spg44

Decomposition

YRe2 Y YSe

Computed at

2024-06-01 16:25:31.202983

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: agm008254751).

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 agm008254751
data_agm008254751
_cell_length_a     9.05598
_cell_length_b     9.05598
_cell_length_c     9.05598
_cell_angle_alpha  154.46368
_cell_angle_beta   118.50669
_cell_angle_gamma  67.69273
_cell_volume       278.77639
_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 0.29428 0.18341 0.11087 1.00000
  Y2 Y 0.87358 0.14221 0.73137 1.00000
  Y3 Y 0.97150 0.50000 0.47150 1.00000
  Y4 Y 0.26894 0.37342 0.89551 1.00000
  Y5 Y 0.52209 0.62658 0.89551 1.00000
  Y6 Y 0.92746 0.81659 0.11087 1.00000
  Y7 Y 0.58916 0.85779 0.73137 1.00000
  Re1 Re 0.67882 0.26669 0.41213 1.00000
  Re2 Re 0.14544 0.73331 0.41213 1.00000
  Se1 Se 0.23423 0.00000 0.23423 1.00000
  Se2 Se 0.64062 0.50000 0.14062 1.00000
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