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ReSe4

Alexandria ALEX

Alex-ID: agm005411944 · Space group: I4/mmm (#139)

Basic Information

Formula
ReSe4
Alex-ID
agm005411944
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
127.06
ų
Cell a
5.6979
Å
Cell b
5.6979
Å
Cell c
5.6979
Å
α angle
121.80
°
β angle
121.80
°
γ angle
86.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReSe4
Re
1.00 · 20.0%
Se
4.00 · 80.0%

Energy & Stability

Energy above hull
1.1477
eV/atom
Formation energy
0.9080
eV/atom
Corrected total energy
-21.8706
eV
Raw total energy
-21.8706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
2.2550
Total magnetisation
3.5685
μB

Additional Information

Prototype ID

AB4_42_spg12

Decomposition

ReSe2 Se

Computed at

2023-03-17 21:02:50.154338

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: agm005411944).

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 agm005411944
data_agm005411944
_cell_length_a     5.69789
_cell_length_b     5.69789
_cell_length_c     5.69789
_cell_angle_alpha  121.79554
_cell_angle_beta   121.79554
_cell_angle_gamma  86.91719
_cell_volume       127.05609
_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 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.75000 0.25000 0.50000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
  Se3 Se 0.70506 0.70506 0.00000 1.00000
  Se4 Se 0.29494 0.29494 0.00000 1.00000
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