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CaNp2InO8

Alexandria ALEX

Alex-ID: agm019266239 · Space group: Cmmm (#65)

Basic Information

Formula
CaNp2InO8
Alex-ID
agm019266239
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
173.75
ų
Cell a
4.9891
Å
Cell b
4.9891
Å
Cell c
6.9845
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNp2InO8
Ca
1.00 · 8.3%
Np
2.00 · 16.7%
In
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-3.1218
eV/atom
Corrected total energy
-107.7805
eV
Raw total energy
-102.1622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
4.9153
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D8_198_spg10

Decomposition

Np2O5 CaNpO4 In2O3

Computed at

2025-01-06 19:33:53

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: agm019266239).

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 agm019266239
data_agm019266239
_cell_length_a     4.98910
_cell_length_b     4.98910
_cell_length_c     6.98454
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  92.00083
_cell_volume       173.74726
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.50000 0.50000 0.75170 1.00000
  Np2 Np 0.50000 0.50000 0.24830 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  O1 O 0.21000 0.21000 0.23570 1.00000
  O2 O 0.31234 0.68766 0.00000 1.00000
  O3 O 0.79000 0.79000 0.23570 1.00000
  O4 O 0.79000 0.79000 0.76430 1.00000
  O5 O 0.68766 0.31234 0.00000 1.00000
  O6 O 0.21000 0.21000 0.76430 1.00000
  O7 O 0.32336 0.67664 0.50000 1.00000
  O8 O 0.67664 0.32336 0.50000 1.00000
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