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NbPtSe4

Alexandria ALEX

Alex-ID: agm003753142 · Space group: P2_1/c (#14)

Basic Information

Formula
NbPtSe4
Alex-ID
agm003753142
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
263.37
ų
Cell a
5.5021
Å
Cell b
7.4789
Å
Cell c
7.3449
Å
α angle
119.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbPtSe4
Nb
2.00 · 16.7%
Pt
2.00 · 16.7%
Se
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2491
eV/atom
Formation energy
-0.3734
eV/atom
Corrected total energy
-64.7211
eV
Raw total energy
-64.7211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7571
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_714_spg14

Decomposition

Nb8PtSe20 Nb2Pt3Se8 PtSe2

Computed at

2022-04-19 00:49:32.584084

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: agm003753142).

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 agm003753142
data_agm003753142
_cell_length_a     5.50209
_cell_length_b     7.47888
_cell_length_c     7.34490
_cell_angle_alpha  119.38036
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.36573
_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 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.21733 0.81336 0.17969 1.00000
  Se2 Se 0.28267 0.31336 0.17969 1.00000
  Se3 Se 0.76858 0.68068 0.32611 1.00000
  Se4 Se 0.26858 0.81932 0.67389 1.00000
  Se5 Se 0.73142 0.18068 0.32611 1.00000
  Se6 Se 0.23142 0.31932 0.67389 1.00000
  Se7 Se 0.71733 0.68664 0.82031 1.00000
  Se8 Se 0.78267 0.18664 0.82031 1.00000
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