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RbNp2MnO8

Alexandria ALEX

Alex-ID: agm004901697 · Space group: C2/m (#12)

Basic Information

Formula
RbNp2MnO8
Alex-ID
agm004901697
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.14
ų
Cell a
5.1812
Å
Cell b
5.1633
Å
Cell c
7.2031
Å
α angle
87.91
°
β angle
87.95
°
γ angle
83.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNp2MnO8
Rb
1.00 · 8.3%
Np
2.00 · 16.7%
Mn
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3810
eV/atom
Formation energy
-2.5474
eV/atom
Corrected total energy
-106.2526
eV
Raw total energy
-98.9535
eV

Electronic Structure

Indirect band gap
0.0810
eV
Direct band gap
0.0983
eV
DOS at Fermi level
6.0538
Total magnetisation
1.9996
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

RbNpO4 NpMnO4

Computed at

2023-01-04 17:33:19.840431

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: agm004901697).

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 agm004901697
data_agm004901697
_cell_length_a     5.18115
_cell_length_b     5.16327
_cell_length_c     7.20306
_cell_angle_alpha  87.90731
_cell_angle_beta   87.94506
_cell_angle_gamma  83.26739
_cell_volume       191.14081
_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
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.49318 0.49318 0.76483 1.00000
  Np2 Np 0.50682 0.50682 0.23517 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  O1 O 0.21626 0.77560 0.20153 1.00000
  O2 O 0.67245 0.67427 0.01613 1.00000
  O3 O 0.77642 0.21726 0.20150 1.00000
  O4 O 0.78374 0.22440 0.79847 1.00000
  O5 O 0.32755 0.32573 0.98387 1.00000
  O6 O 0.22358 0.78274 0.79850 1.00000
  O7 O 0.65158 0.65390 0.54834 1.00000
  O8 O 0.34842 0.34610 0.45166 1.00000
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