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Na2PaAs3Pt4

Alexandria ALEX

Alex-ID: agm004518980 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Na2PaAs3Pt4
Alex-ID
agm004518980
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
206.12
ų
Cell a
4.1889
Å
Cell b
4.1889
Å
Cell c
11.7467
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2PaAs3Pt4
Na
2.00 · 20.0%
Pa
1.00 · 10.0%
As
3.00 · 30.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2493
eV/atom
Formation energy
-0.4560
eV/atom
Corrected total energy
-54.9976
eV
Raw total energy
-54.9976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
10.0182
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

NaPa(AsPt)2 Na3(AsPt)2 PaPt3 As2Pt

Computed at

2022-06-21 10:02:49.017089

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: agm004518980).

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 agm004518980
data_agm004518980
_cell_length_a     4.18893
_cell_length_b     4.18893
_cell_length_c     11.74665
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.12001
_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 0.50000 0.00000 0.22594 1.00000
  Na2 Na 0.00000 0.50000 0.77406 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.87539 1.00000
  As3 As 0.00000 0.50000 0.12461 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.50000 0.00000 0.66629 1.00000
  Pt4 Pt 0.00000 0.50000 0.33371 1.00000
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