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CsNpRhO6

Alexandria ALEX

Alex-ID: agm005069735 · Space group: Imma (#74)

Basic Information

Formula
CsNpRhO6
Alex-ID
agm005069735
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
302.86
ų
Cell a
7.2513
Å
Cell b
7.8845
Å
Cell c
7.5331
Å
α angle
121.56
°
β angle
118.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNpRhO6
Cs
2.00 · 11.1%
Np
2.00 · 11.1%
Rh
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-2.3094
eV/atom
Corrected total energy
-143.3641
eV
Raw total energy
-134.9366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
8.7399
Total magnetisation
0.6680
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

CsNpO4 RhO2

Computed at

2022-08-09 19:40:28.539299

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: agm005069735).

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 agm005069735
data_agm005069735
_cell_length_a     7.25134
_cell_length_b     7.88446
_cell_length_c     7.53308
_cell_angle_alpha  121.55536
_cell_angle_beta   118.77032
_cell_angle_gamma  90.00000
_cell_volume       302.85801
_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
  Cs1 Cs 0.88463 0.63463 0.76925 1.00000
  Cs2 Cs 0.11537 0.36537 0.23075 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  O1 O 0.42425 0.67425 0.84851 1.00000
  O2 O 0.81356 0.06356 0.62712 1.00000
  O3 O 0.81600 0.05491 0.24451 1.00000
  O4 O 0.42851 0.68960 0.24451 1.00000
  O5 O 0.42851 0.05491 0.24451 1.00000
  O6 O 0.81600 0.68960 0.24451 1.00000
  O7 O 0.57575 0.32575 0.15149 1.00000
  O8 O 0.18644 0.93644 0.37288 1.00000
  O9 O 0.18400 0.94509 0.75549 1.00000
  O10 O 0.57149 0.31040 0.75549 1.00000
  O11 O 0.57149 0.94509 0.75549 1.00000
  O12 O 0.18400 0.31040 0.75549 1.00000
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