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Rb2NpGeS5

Alexandria ALEX

Alex-ID: agm005149405 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Rb2NpGeS5
Alex-ID
agm005149405
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
557.41
ų
Cell a
4.0711
Å
Cell b
9.8079
Å
Cell c
14.2708
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NpGeS5
Rb
4.00 · 22.2%
Np
2.00 · 11.1%
Ge
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0948
eV/atom
Formation energy
-1.3430
eV/atom
Corrected total energy
-104.4357
eV
Raw total energy
-97.8011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
16.8008
Total magnetisation
5.4893
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

NpS2 Rb2GeS3

Computed at

2023-01-19 13:53:12.823208

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: agm005149405).

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 agm005149405
data_agm005149405
_cell_length_a     4.07109
_cell_length_b     9.80789
_cell_length_c     14.27077
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.97831
_cell_volume       557.40771
_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 0.86909 0.73819 0.82947 1.00000
  Rb2 Rb 0.12095 0.24190 0.68074 1.00000
  Rb3 Rb 0.13091 0.26181 0.32947 1.00000
  Rb4 Rb 0.87905 0.75810 0.18074 1.00000
  Np1 Np 0.80062 0.60124 0.53157 1.00000
  Np2 Np 0.19938 0.39876 0.03157 1.00000
  Ge1 Ge 0.56210 0.12421 0.92136 1.00000
  Ge2 Ge 0.43790 0.87579 0.42136 1.00000
  S1 S 0.32636 0.65272 0.00822 1.00000
  S2 S 0.68096 0.36193 0.89872 1.00000
  S3 S 0.50568 0.01136 0.79166 1.00000
  S4 S 0.30320 0.60640 0.64945 1.00000
  S5 S 0.94834 0.89668 0.51278 1.00000
  S6 S 0.67364 0.34728 0.50822 1.00000
  S7 S 0.31904 0.63807 0.39872 1.00000
  S8 S 0.49432 0.98864 0.29166 1.00000
  S9 S 0.69680 0.39360 0.14945 1.00000
  S10 S 0.05166 0.10332 0.01278 1.00000
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