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Cs2RbMn3P4ClO14

Alexandria ALEX

Alex-ID: agm010318262 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Cs2RbMn3P4ClO14
Alex-ID
agm010318262
Elements
6
Sites
25
Space group
P-1 (#2)
Crystal system
triclinic
Volume
431.77
ų
Cell a
5.4643
Å
Cell b
8.1505
Å
Cell c
10.1239
Å
α angle
99.32
°
β angle
103.88
°
γ angle
89.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RbMn3P4ClO14
Cs
2.00 · 8.0%
Rb
1.00 · 4.0%
Mn
3.00 · 12.0%
P
4.00 · 16.0%
Cl
1.00 · 4.0%
O
14.00 · 56.0%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-2.5776
eV/atom
Corrected total energy
-186.9369
eV
Raw total energy
-172.0623
eV

Electronic Structure

Indirect band gap
3.5930
eV
Direct band gap
3.7405
eV
DOS at Fermi level
0.0000
Total magnetisation
15.0000
μB

Additional Information

Prototype ID

ABC2D3E4F14_2_spg2

Decomposition

CsRb2Mn3P4ClO14 Cs2Mn3(P2O7)2 CsCl

Computed at

2024-08-24 23:55:13.153267

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: agm010318262).

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 agm010318262
data_agm010318262
_cell_length_a     5.46426
_cell_length_b     8.15047
_cell_length_c     10.12393
_cell_angle_alpha  99.32297
_cell_angle_beta   103.87682
_cell_angle_gamma  89.31145
_cell_volume       431.77135
_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 0.85538 0.92011 0.66348 1.00000
  Cs2 Cs 0.14462 0.07989 0.33652 1.00000
  Rb1 Rb 0.00000 0.50000 0.00000 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.17434 0.59363 0.40859 1.00000
  Mn3 Mn 0.82566 0.40637 0.59141 1.00000
  P1 P 0.37520 0.25076 0.72520 1.00000
  P2 P 0.62480 0.74924 0.27480 1.00000
  P3 P 0.42561 0.60803 0.74963 1.00000
  P4 P 0.57439 0.39197 0.25037 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  O1 O 0.40501 0.44044 0.81953 1.00000
  O2 O 0.59499 0.55956 0.18047 1.00000
  O3 O 0.09785 0.23527 0.64422 1.00000
  O4 O 0.90215 0.76473 0.35578 1.00000
  O5 O 0.43835 0.13039 0.82689 1.00000
  O6 O 0.56165 0.86961 0.17311 1.00000
  O7 O 0.55249 0.24474 0.62793 1.00000
  O8 O 0.44751 0.75526 0.37207 1.00000
  O9 O 0.20129 0.58902 0.61929 1.00000
  O10 O 0.79871 0.41098 0.38071 1.00000
  O11 O 0.68254 0.59762 0.71179 1.00000
  O12 O 0.31746 0.40238 0.28821 1.00000
  O13 O 0.40616 0.75506 0.85771 1.00000
  O14 O 0.59384 0.24494 0.14229 1.00000
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