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Re2As

Alexandria ALEX

Alex-ID: agm005448439 · Space group: Cmcm (#63)

Basic Information

Formula
Re2As
Alex-ID
agm005448439
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
92.03
ų
Cell a
7.1376
Å
Cell b
7.1376
Å
Cell c
4.4823
Å
α angle
90.00
°
β angle
90.00
°
γ angle
156.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2As
Re
4.00 · 66.7%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4017
eV/atom
Formation energy
0.3630
eV/atom
Corrected total energy
-56.9134
eV
Raw total energy
-56.9134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1950_spg63

Decomposition

Re3As7 Re

Computed at

2023-03-18 06:09:36.548033

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: agm005448439).

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 agm005448439
data_agm005448439
_cell_length_a     7.13760
_cell_length_b     7.13760
_cell_length_c     4.48233
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  156.23439
_cell_volume       92.02575
_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 0.95808 0.04192 0.75000 1.00000
  Re2 Re 0.29470 0.70530 0.75000 1.00000
  Re3 Re 0.70530 0.29470 0.25000 1.00000
  Re4 Re 0.04192 0.95808 0.25000 1.00000
  As1 As 0.61995 0.38005 0.75000 1.00000
  As2 As 0.38005 0.61995 0.25000 1.00000
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