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Na2AcPtO4

Alexandria ALEX

Alex-ID: agm004760897 · Space group: I222 (#23)

Alexandria Database API

Basic Information

Formula
Na2AcPtO4
Alex-ID
agm004760897
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
130.71
ų
Cell a
5.8650
Å
Cell b
5.5598
Å
Cell c
5.5598
Å
α angle
75.87
°
β angle
58.17
°
γ angle
58.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2AcPtO4
Na
2.00 · 25.0%
Ac
1.00 · 12.5%
Pt
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4452
eV/atom
Formation energy
-1.7217
eV/atom
Corrected total energy
-46.4412
eV
Raw total energy
-43.6320
eV

Electronic Structure

Indirect band gap
0.0683
eV
Direct band gap
0.1871
eV
DOS at Fermi level
2.4495
Total magnetisation
1.0439
μB

Additional Information

Prototype ID

ABC2D4_10_spg23

Decomposition

NaAcO2 Na2PtO3 Ac2O3 Pt

Computed at

2022-07-18 22:48:25.685484

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: agm004760897).

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 agm004760897
data_agm004760897
_cell_length_a     5.86496
_cell_length_b     5.55979
_cell_length_c     5.55979
_cell_angle_alpha  75.87214
_cell_angle_beta   58.16702
_cell_angle_gamma  58.16702
_cell_volume       130.71157
_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 0.72487 0.27513 1.00000
  Na2 Na 0.50000 0.27513 0.72487 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  O1 O 0.67737 0.47797 0.90122 1.00000
  O2 O 0.32263 0.09878 0.52203 1.00000
  O3 O 0.05656 0.52203 0.09878 1.00000
  O4 O 0.94344 0.90122 0.47797 1.00000
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