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Nb2Pt3Se8

Alexandria ALEX

Alex-ID: agm011807894 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Nb2Pt3Se8
Alex-ID
agm011807894
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
621.51
ų
Cell a
3.6270
Å
Cell b
11.1781
Å
Cell c
15.3297
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Pt3Se8
Nb
4.00 · 15.4%
Pt
6.00 · 23.1%
Se
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6409
eV/atom
Corrected total energy
-149.3189
eV
Raw total energy
-149.3189
eV

Electronic Structure

Indirect band gap
0.5289
eV
Direct band gap
0.5289
eV
DOS at Fermi level
-0.4035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_12_spg55

Decomposition

Nb2Pt3Se8

Computed at

2024-12-23 15:17:37

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: agm011807894).

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 agm011807894
data_agm011807894
_cell_length_a     3.62698
_cell_length_b     11.17813
_cell_length_c     15.32972
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       621.51116
_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 0.00000 0.30698 0.12544 1.00000
  Nb2 Nb 0.00000 0.69302 0.87456 1.00000
  Nb3 Nb 0.00000 0.80698 0.37456 1.00000
  Nb4 Nb 0.00000 0.19302 0.62544 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
  Pt3 Pt 0.50000 0.15002 0.22552 1.00000
  Pt4 Pt 0.50000 0.84998 0.77448 1.00000
  Pt5 Pt 0.50000 0.65002 0.27448 1.00000
  Pt6 Pt 0.50000 0.34998 0.72552 1.00000
  Se1 Se 0.50000 0.27925 0.00114 1.00000
  Se2 Se 0.50000 0.72075 0.99886 1.00000
  Se3 Se 0.50000 0.77925 0.49886 1.00000
  Se4 Se 0.50000 0.22075 0.50114 1.00000
  Se5 Se 0.50000 0.47515 0.15959 1.00000
  Se6 Se 0.50000 0.52485 0.84041 1.00000
  Se7 Se 0.50000 0.97515 0.34041 1.00000
  Se8 Se 0.50000 0.02485 0.65959 1.00000
  Se9 Se 0.00000 0.27241 0.29312 1.00000
  Se10 Se 0.00000 0.72759 0.70688 1.00000
  Se11 Se 0.00000 0.77241 0.20688 1.00000
  Se12 Se 0.00000 0.22759 0.79312 1.00000
  Se13 Se 0.00000 0.07414 0.12819 1.00000
  Se14 Se 0.00000 0.92586 0.87181 1.00000
  Se15 Se 0.00000 0.57414 0.37181 1.00000
  Se16 Se 0.00000 0.42586 0.62819 1.00000
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