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NpTiPtO6

Alexandria ALEX

Alex-ID: agm005074792 · Space group: P-31c (#163)

Basic Information

Formula
NpTiPtO6
Alex-ID
agm005074792
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
219.68
ų
Cell a
5.3585
Å
Cell b
5.3585
Å
Cell c
8.8345
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpTiPtO6
Np
2.00 · 11.1%
Ti
2.00 · 11.1%
Pt
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2479
eV/atom
Formation energy
-2.5298
eV/atom
Corrected total energy
-158.8817
eV
Raw total energy
-150.4542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
10.5588
Total magnetisation
3.5533
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

Pt3O4 NpO3 TiO2 Pt

Computed at

2022-08-09 22:38:01.347958

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: agm005074792).

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 agm005074792
data_agm005074792
_cell_length_a     5.35849
_cell_length_b     5.35849
_cell_length_c     8.83450
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       219.68342
_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
  Np1 Np 0.33333 0.66667 0.25000 1.00000
  Np2 Np 0.66667 0.33333 0.75000 1.00000
  Ti1 Ti 0.66667 0.33333 0.25000 1.00000
  Ti2 Ti 0.33333 0.66667 0.75000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  O1 O 0.66485 0.64906 0.13042 1.00000
  O2 O 0.98420 0.33515 0.13042 1.00000
  O3 O 0.33515 0.98420 0.63042 1.00000
  O4 O 0.01580 0.66485 0.86958 1.00000
  O5 O 0.35094 0.33515 0.36958 1.00000
  O6 O 0.98420 0.64906 0.36958 1.00000
  O7 O 0.64906 0.98420 0.86958 1.00000
  O8 O 0.66485 0.01580 0.36958 1.00000
  O9 O 0.01580 0.35094 0.63042 1.00000
  O10 O 0.35094 0.01580 0.13042 1.00000
  O11 O 0.64906 0.66485 0.63042 1.00000
  O12 O 0.33515 0.35094 0.86958 1.00000
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