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BaNpIn2O8

Alexandria ALEX

Alex-ID: agm004905554 · Space group: P2/m (#10)

Basic Information

Formula
BaNpIn2O8
Alex-ID
agm004905554
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
188.22
ų
Cell a
5.0788
Å
Cell b
5.0985
Å
Cell c
7.2700
Å
α angle
90.00
°
β angle
90.00
°
γ angle
88.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNpIn2O8
Ba
1.00 · 8.3%
Np
1.00 · 8.3%
In
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1917
eV/atom
Formation energy
-2.4035
eV/atom
Corrected total energy
-88.9110
eV
Raw total energy
-83.2926
eV

Electronic Structure

Indirect band gap
0.5919
eV
Direct band gap
0.6221
eV
DOS at Fermi level
-0.3923
Total magnetisation
0.9595
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

BaO10 NpO3 BaNpO4 In2O3

Computed at

2023-01-09 02:04:41.271691

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: agm004905554).

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 agm004905554
data_agm004905554
_cell_length_a     5.07883
_cell_length_b     5.09850
_cell_length_c     7.26997
_cell_angle_alpha  89.99948
_cell_angle_beta   89.99972
_cell_angle_gamma  88.92769
_cell_volume       188.21831
_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
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.76673 1.00000
  In2 In 0.50000 0.50000 0.23327 1.00000
  O1 O 0.18432 0.80016 0.19582 1.00000
  O2 O 0.69583 0.70828 0.00000 1.00000
  O3 O 0.81568 0.19984 0.19582 1.00000
  O4 O 0.81568 0.19984 0.80418 1.00000
  O5 O 0.30417 0.29172 1.00000 1.00000
  O6 O 0.18432 0.80016 0.80418 1.00000
  O7 O 0.62924 0.67280 0.50000 1.00000
  O8 O 0.37076 0.32720 0.50000 1.00000
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