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RbPaGeN4

Alexandria ALEX

Alex-ID: agm005048825 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
RbPaGeN4
Alex-ID
agm005048825
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
251.32
ų
Cell a
5.5540
Å
Cell b
5.7325
Å
Cell c
8.8073
Å
α angle
90.00
°
β angle
116.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPaGeN4
Rb
2.00 · 14.3%
Pa
2.00 · 14.3%
Ge
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.5461
eV/atom
Formation energy
-0.4062
eV/atom
Corrected total energy
-99.4735
eV
Raw total energy
-99.4735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
8.9836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_516_spg11

Decomposition

Rb4Ge23 RbN3 Pa7N12 RbGe

Computed at

2022-07-15 17:15:40.219185

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: agm005048825).

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 agm005048825
data_agm005048825
_cell_length_a     5.55397
_cell_length_b     5.73249
_cell_length_c     8.80735
_cell_angle_alpha  90.00000
_cell_angle_beta   116.32773
_cell_angle_gamma  90.00000
_cell_volume       251.32313
_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 0.58223 0.75000 0.90520 1.00000
  Rb2 Rb 0.41777 0.25000 0.09480 1.00000
  Pa1 Pa 0.76701 0.75000 0.45542 1.00000
  Pa2 Pa 0.23299 0.25000 0.54458 1.00000
  Ge1 Ge 0.19207 0.75000 0.32390 1.00000
  Ge2 Ge 0.80793 0.25000 0.67610 1.00000
  N1 N 0.02557 0.49396 0.66464 1.00000
  N2 N 0.97443 0.99396 0.33536 1.00000
  N3 N 0.97443 0.50604 0.33536 1.00000
  N4 N 0.02557 0.00604 0.66464 1.00000
  N5 N 0.39960 0.75000 0.20943 1.00000
  N6 N 0.60040 0.25000 0.79057 1.00000
  N7 N 0.47726 0.75000 0.55544 1.00000
  N8 N 0.52274 0.25000 0.44456 1.00000
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