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Na3P3Pt2

Alexandria ALEX

Alex-ID: agm003330239 · Space group: Cmcm (#63)

Basic Information

Formula
Na3P3Pt2
Alex-ID
agm003330239
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
286.46
ų
Cell a
4.1191
Å
Cell b
5.4613
Å
Cell c
13.7493
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3P3Pt2
Na
6.00 · 37.5%
P
6.00 · 37.5%
Pt
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1381
eV/atom
Formation energy
-0.4356
eV/atom
Corrected total energy
-71.6948
eV
Raw total energy
-71.6948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0266
eV
DOS at Fermi level
8.1389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_130_spg63

Decomposition

Na2P2Pt Na3(PPt)2 P2Pt

Computed at

2022-01-22 21:41:24.906708

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: agm003330239).

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 agm003330239
data_agm003330239
_cell_length_a     4.11907
_cell_length_b     5.46130
_cell_length_c     13.74934
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.15507
_cell_volume       286.46205
_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 0.90390 0.80780 0.37362 1.00000
  Na2 Na 0.09610 0.19220 0.87362 1.00000
  Na3 Na 0.90390 0.80780 0.12638 1.00000
  Na4 Na 0.09610 0.19220 0.62638 1.00000
  Na5 Na 0.59597 0.19194 0.25000 1.00000
  Na6 Na 0.40403 0.80806 0.75000 1.00000
  P1 P 0.60658 0.21315 0.47219 1.00000
  P2 P 0.39342 0.78685 0.97219 1.00000
  P3 P 0.60658 0.21315 0.02781 1.00000
  P4 P 0.39342 0.78685 0.52781 1.00000
  P5 P 0.29629 0.59259 0.25000 1.00000
  P6 P 0.70371 0.40741 0.75000 1.00000
  Pt1 Pt 0.80989 0.61978 0.90545 1.00000
  Pt2 Pt 0.19011 0.38022 0.40545 1.00000
  Pt3 Pt 0.80989 0.61978 0.59455 1.00000
  Pt4 Pt 0.19011 0.38022 0.09455 1.00000
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