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ReSbAs2

Alexandria ALEX

Alex-ID: agm005790708 · Space group: C2/m (#12)

Basic Information

Formula
ReSbAs2
Alex-ID
agm005790708
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.42
ų
Cell a
3.1139
Å
Cell b
6.1965
Å
Cell c
9.1722
Å
α angle
83.94
°
β angle
80.25
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReSbAs2
Re
2.00 · 25.0%
Sb
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-0.0403
eV/atom
Corrected total energy
-52.0612
eV
Raw total energy
-52.0612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0977
eV
DOS at Fermi level
2.2796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_357_spg12

Decomposition

Re Sb Re3As7

Computed at

2023-07-14 15:10:26.003426

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: agm005790708).

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 agm005790708
data_agm005790708
_cell_length_a     3.11392
_cell_length_b     6.19649
_cell_length_c     9.17216
_cell_angle_alpha  83.93855
_cell_angle_beta   80.25159
_cell_angle_gamma  89.99411
_cell_volume       173.42112
_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 0.27386 0.90628 0.55949 1.00000
  Re2 Re 0.78154 0.27972 0.54386 1.00000
  Sb1 Sb 0.99706 0.80640 0.11136 1.00000
  Sb2 Sb 0.05822 0.37967 0.99199 1.00000
  As1 As 0.84758 0.67458 0.41153 1.00000
  As2 As 0.38410 0.19582 0.33823 1.00000
  As3 As 0.20782 0.51144 0.69181 1.00000
  As4 As 0.67128 0.99018 0.76512 1.00000
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