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Na2PtSe2

Alexandria ALEX

Alex-ID: agm079170355 · Space group: Pbam (#55)

Basic Information

Formula
Na2PtSe2
Alex-ID
agm079170355
Elements
3
Sites
10
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
236.35
ų
Cell a
3.6811
Å
Cell b
6.9025
Å
Cell c
9.3018
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2PtSe2
Na
4.00 · 40.0%
Pt
2.00 · 20.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0307
eV/atom
Formation energy
-0.7817
eV/atom
Corrected total energy
-39.2318
eV
Raw total energy
-39.2318
eV

Electronic Structure

Indirect band gap
0.4350
eV
Direct band gap
1.1826
eV
DOS at Fermi level
-0.0164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_987_spg53

Decomposition

Na2PtSe2

Computed at

2025-01-09 18:05:12

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: agm079170355).

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 agm079170355
data_agm079170355
_cell_length_a     3.68108
_cell_length_b     6.90255
_cell_length_c     9.30176
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       236.34725
_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
  Na1 Na 0.00000 0.61455 0.82637 1.00000
  Na2 Na 0.00000 0.38545 0.17363 1.00000
  Na3 Na 0.00000 0.11455 0.67363 1.00000
  Na4 Na 0.00000 0.88545 0.32637 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.72254 0.57322 1.00000
  Se2 Se 0.50000 0.27746 0.42678 1.00000
  Se3 Se 0.50000 0.22254 0.92678 1.00000
  Se4 Se 0.50000 0.77746 0.07322 1.00000
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