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Na3Er2PtO6

Alexandria ALEX

Alex-ID: agm004623716 · Space group: C2/m (#12)

Basic Information

Formula
Na3Er2PtO6
Alex-ID
agm004623716
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.22
ų
Cell a
5.7269
Å
Cell b
5.7269
Å
Cell c
5.8720
Å
α angle
98.74
°
β angle
98.74
°
γ angle
120.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Er2PtO6
Na
3.00 · 25.0%
Er
2.00 · 16.7%
Pt
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1177
eV/atom
Formation energy
-2.4646
eV/atom
Corrected total energy
-78.4955
eV
Raw total energy
-74.2818
eV

Electronic Structure

Indirect band gap
0.4028
eV
Direct band gap
0.4185
eV
DOS at Fermi level
0.1028
Total magnetisation
1.0014
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Na2PtO3 NaErO2 Er2O3 Pt

Computed at

2022-06-28 12:21:29.197840

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: agm004623716).

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 agm004623716
data_agm004623716
_cell_length_a     5.72688
_cell_length_b     5.72688
_cell_length_c     5.87204
_cell_angle_alpha  98.73593
_cell_angle_beta   98.73593
_cell_angle_gamma  120.37075
_cell_volume       158.21557
_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 0.15892 0.84108 0.50000 1.00000
  Na2 Na 0.84108 0.15892 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.33011 0.66989 0.00000 1.00000
  Er2 Er 0.66989 0.33011 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  O1 O 0.92542 0.58669 0.77570 1.00000
  O2 O 0.75094 0.75094 0.20237 1.00000
  O3 O 0.07458 0.41331 0.22430 1.00000
  O4 O 0.58669 0.92542 0.77570 1.00000
  O5 O 0.24906 0.24906 0.79763 1.00000
  O6 O 0.41331 0.07458 0.22430 1.00000
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