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ReAs2

Alexandria ALEX

Alex-ID: agm005456152 · Space group: Cm (#8)

Basic Information

Formula
ReAs2
Alex-ID
agm005456152
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
106.00
ų
Cell a
4.6912
Å
Cell b
4.6912
Å
Cell c
7.6164
Å
α angle
86.64
°
β angle
86.64
°
γ angle
39.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReAs2
Re
2.00 · 33.3%
As
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2307
eV/atom
Formation energy
0.1534
eV/atom
Corrected total energy
-42.5740
eV
Raw total energy
-42.5740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1270
eV
DOS at Fermi level
2.6556
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1946_spg8

Decomposition

Re3As7 Re

Computed at

2023-03-18 05:37:32.889619

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: agm005456152).

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 agm005456152
data_agm005456152
_cell_length_a     4.69118
_cell_length_b     4.69118
_cell_length_c     7.61640
_cell_angle_alpha  86.64023
_cell_angle_beta   86.64023
_cell_angle_gamma  39.31989
_cell_volume       106.00371
_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 0.93760 0.93760 0.65779 1.00000
  Re2 Re 0.21859 0.21859 0.92225 1.00000
  As1 As 0.93209 0.93209 0.99673 1.00000
  As2 As 0.41001 0.41001 0.39494 1.00000
  As3 As 0.65656 0.65656 0.65665 1.00000
  As4 As 0.67848 0.67848 0.20497 1.00000
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