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Re2As

Alexandria ALEX

Alex-ID: agm005509658 · Space group: I4_1/amd (#141)

Basic Information

Formula
Re2As
Alex-ID
agm005509658
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
187.15
ų
Cell a
11.1809
Å
Cell b
11.1809
Å
Cell c
11.1809
Å
α angle
158.53
°
β angle
158.53
°
γ angle
30.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2As
Re
8.00 · 66.7%
As
4.00 · 33.3%

Energy & Stability

Energy above hull
0.5022
eV/atom
Formation energy
0.4635
eV/atom
Corrected total energy
-112.6208
eV
Raw total energy
-112.6208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0600
eV
DOS at Fermi level
8.6586
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2_2382_spg141

Decomposition

Re3As7 Re

Computed at

2023-03-22 05:30:22

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: agm005509658).

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 agm005509658
data_agm005509658
_cell_length_a     11.18092
_cell_length_b     11.18092
_cell_length_c     11.18092
_cell_angle_alpha  158.52913
_cell_angle_beta   158.52913
_cell_angle_gamma  30.54749
_cell_volume       187.14613
_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 0.76141 0.76141 1.00000 1.00000
  Re2 Re 0.23859 0.23859 0.00000 1.00000
  Re3 Re 0.01141 0.51141 0.50000 1.00000
  Re4 Re 0.48859 0.98859 0.50000 1.00000
  Re5 Re 0.59192 0.59192 0.00000 1.00000
  Re6 Re 0.40808 0.40808 1.00000 1.00000
  Re7 Re 0.84192 0.34192 0.50000 1.00000
  Re8 Re 0.65808 0.15808 0.50000 1.00000
  As1 As 0.92665 0.92665 1.00000 1.00000
  As2 As 0.07335 0.07335 0.00000 1.00000
  As3 As 0.17665 0.67665 0.50000 1.00000
  As4 As 0.32335 0.82335 0.50000 1.00000
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