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Nb2Cr(SnSe3)2

Alexandria ALEX

Alex-ID: agm004583705 · Space group: C2/m (#12)

Basic Information

Formula
Nb2Cr(SnSe3)2
Alex-ID
agm004583705
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.03
ų
Cell a
6.2686
Å
Cell b
6.2686
Å
Cell c
9.1105
Å
α angle
103.23
°
β angle
103.23
°
γ angle
121.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Cr(SnSe3)2
Nb
2.00 · 18.2%
Cr
1.00 · 9.1%
Sn
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1421
eV/atom
Formation energy
-0.5283
eV/atom
Corrected total energy
-64.5235
eV
Raw total energy
-64.5235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0434
eV
DOS at Fermi level
3.7049
Total magnetisation
1.7048
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Nb4CrSe8 Cr2Se3 Sn SnSe

Computed at

2022-06-23 13:39:00.057596

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: agm004583705).

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 agm004583705
data_agm004583705
_cell_length_a     6.26858
_cell_length_b     6.26858
_cell_length_c     9.11047
_cell_angle_alpha  103.23282
_cell_angle_beta   103.23282
_cell_angle_gamma  121.65688
_cell_volume       269.03472
_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
  Nb1 Nb 0.36691 0.63309 0.50000 1.00000
  Nb2 Nb 0.63309 0.36691 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.78553 0.21447 0.00000 1.00000
  Sn2 Sn 0.21447 0.78553 0.00000 1.00000
  Se1 Se 0.84709 0.84709 0.72123 1.00000
  Se2 Se 0.11219 0.44904 0.67998 1.00000
  Se3 Se 0.15291 0.15291 0.27877 1.00000
  Se4 Se 0.44904 0.11219 0.67998 1.00000
  Se5 Se 0.88781 0.55096 0.32002 1.00000
  Se6 Se 0.55096 0.88781 0.32002 1.00000
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