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Re2Se

Alexandria ALEX

Alex-ID: agm005432764 · Space group: C2/m (#12)

Basic Information

Formula
Re2Se
Alex-ID
agm005432764
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
98.02
ų
Cell a
4.9259
Å
Cell b
4.9259
Å
Cell c
7.0347
Å
α angle
82.15
°
β angle
82.15
°
γ angle
35.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2Se
Re
4.00 · 66.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5492
eV/atom
Formation energy
0.3494
eV/atom
Corrected total energy
-54.6769
eV
Raw total energy
-54.6769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1553
eV
DOS at Fermi level
2.0991
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_63_spg8

Decomposition

ReSe2 Re

Computed at

2023-03-21 22:07:13.208060

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: agm005432764).

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 agm005432764
data_agm005432764
_cell_length_a     4.92590
_cell_length_b     4.92590
_cell_length_c     7.03467
_cell_angle_alpha  82.14689
_cell_angle_beta   82.14689
_cell_angle_gamma  35.46669
_cell_volume       98.01659
_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
  Re1 Re 0.24481 0.24481 0.83011 1.00000
  Re2 Re 0.85696 0.85696 0.52563 1.00000
  Re3 Re 0.75519 0.75519 0.16989 1.00000
  Re4 Re 0.14304 0.14304 0.47437 1.00000
  Se1 Se 0.46359 0.46359 0.22239 1.00000
  Se2 Se 0.53641 0.53641 0.77761 1.00000
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