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RbMnP2Se7

Alexandria ALEX

Alex-ID: agm013243157 · Space group: C2 (#5)

Basic Information

Formula
RbMnP2Se7
Alex-ID
agm013243157
Elements
4
Sites
11
Space group
C2 (#5)
Crystal system
monoclinic
Volume
335.31
ų
Cell a
6.9085
Å
Cell b
6.9085
Å
Cell c
7.2338
Å
α angle
81.77
°
β angle
98.23
°
γ angle
83.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMnP2Se7
Rb
1.00 · 9.1%
Mn
1.00 · 9.1%
P
2.00 · 18.2%
Se
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0306
eV/atom
Formation energy
-0.3568
eV/atom
Corrected total energy
-49.3155
eV
Raw total energy
-49.3155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
2.6517
Total magnetisation
4.0019
μB

Additional Information

Prototype ID

ABC2D7_19_spg5

Decomposition

RbPSe6 Rb3P4Se9 MnSe2 PSe

Computed at

2025-01-03 08:10:32

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: agm013243157).

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 agm013243157
data_agm013243157
_cell_length_a     6.90854
_cell_length_b     6.90854
_cell_length_c     7.23376
_cell_angle_alpha  81.77356
_cell_angle_beta   98.22644
_cell_angle_gamma  83.86246
_cell_volume       335.31195
_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 0.00048 0.00048 0.50000 1.00000
  Mn1 Mn 0.48620 0.48620 0.00000 1.00000
  P1 P 0.93238 0.34619 0.92537 1.00000
  P2 P 0.34619 0.93238 0.07463 1.00000
  Se1 Se 0.00344 0.00344 0.00000 1.00000
  Se2 Se 0.47190 0.15305 0.22949 1.00000
  Se3 Se 0.64406 0.36749 0.73850 1.00000
  Se4 Se 0.36749 0.64406 0.26150 1.00000
  Se5 Se 0.47300 0.85346 0.82901 1.00000
  Se6 Se 0.85346 0.47300 0.17099 1.00000
  Se7 Se 0.15305 0.47190 0.77051 1.00000
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