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SnRuSe

Alexandria ALEX

Alex-ID: agm005689332 · Space group: P2_1/c (#14)

Basic Information

Formula
SnRuSe
Alex-ID
agm005689332
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
248.99
ų
Cell a
7.1646
Å
Cell b
6.5310
Å
Cell c
6.3686
Å
α angle
90.00
°
β angle
90.00
°
γ angle
123.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnRuSe
Sn
4.00 · 33.3%
Ru
4.00 · 33.3%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
-0.2387
eV/atom
Corrected total energy
-69.9411
eV
Raw total energy
-69.9411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0693
eV
DOS at Fermi level
8.9358
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_58_spg4

Decomposition

Sn7Ru3 RuSe2 Ru

Computed at

2023-06-18 10:44:32.429093

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: agm005689332).

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 agm005689332
data_agm005689332
_cell_length_a     7.16455
_cell_length_b     6.53104
_cell_length_c     6.36859
_cell_angle_alpha  90.00001
_cell_angle_beta   89.99999
_cell_angle_gamma  123.32630
_cell_volume       248.99435
_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
  Sn1 Sn 0.36805 0.74564 0.14165 1.00000
  Sn2 Sn 0.63195 0.75436 0.64165 1.00000
  Sn3 Sn 0.36805 0.24564 0.35835 1.00000
  Sn4 Sn 0.63195 0.25436 0.85835 1.00000
  Ru1 Ru 0.80161 0.48950 0.49111 1.00000
  Ru2 Ru 0.19839 0.51050 0.50889 1.00000
  Ru3 Ru 0.19839 0.01050 0.99111 1.00000
  Ru4 Ru 0.80161 0.98950 0.00889 1.00000
  Se1 Se 0.15352 0.83271 0.63391 1.00000
  Se2 Se 0.84648 0.66729 0.13391 1.00000
  Se3 Se 0.15352 0.33271 0.86609 1.00000
  Se4 Se 0.84648 0.16729 0.36609 1.00000
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