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ReAs4

Alexandria ALEX

Alex-ID: agm005408013 · Space group: I4/mmm (#139)

Basic Information

Formula
ReAs4
Alex-ID
agm005408013
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
102.32
ų
Cell a
9.2053
Å
Cell b
9.2053
Å
Cell c
9.2053
Å
α angle
158.76
°
β angle
158.76
°
γ angle
30.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReAs4
Re
1.00 · 20.0%
As
4.00 · 80.0%

Energy & Stability

Energy above hull
0.6127
eV/atom
Formation energy
0.5586
eV/atom
Corrected total energy
-28.2532
eV
Raw total energy
-28.2532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_261_spg139

Decomposition

Re3As7 As

Computed at

2023-03-17 10:03:29.420190

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: agm005408013).

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 agm005408013
data_agm005408013
_cell_length_a     9.20534
_cell_length_b     9.20534
_cell_length_c     9.20534
_cell_angle_alpha  158.75933
_cell_angle_beta   158.75933
_cell_angle_gamma  30.21606
_cell_volume       102.31863
_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
  As1 As 0.75000 0.25000 0.50000 1.00000
  As2 As 0.25000 0.75000 0.50000 1.00000
  As3 As 0.57662 0.57662 0.00000 1.00000
  As4 As 0.42338 0.42338 0.00000 1.00000
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