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CsK2Mn3As4ClO14

Alexandria ALEX

Alex-ID: agm010318137 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CsK2Mn3As4ClO14
Alex-ID
agm010318137
Elements
6
Sites
25
Space group
P1 (#1)
Crystal system
triclinic
Volume
437.85
ų
Cell a
5.6199
Å
Cell b
8.0488
Å
Cell c
10.1003
Å
α angle
100.44
°
β angle
102.65
°
γ angle
90.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK2Mn3As4ClO14
Cs
1.00 · 4.0%
K
2.00 · 8.0%
Mn
3.00 · 12.0%
As
4.00 · 16.0%
Cl
1.00 · 4.0%
O
14.00 · 56.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-1.9848
eV/atom
Corrected total energy
-169.4572
eV
Raw total energy
-154.5825
eV

Electronic Structure

Indirect band gap
2.0653
eV
Direct band gap
2.1197
eV
DOS at Fermi level
0.0000
Total magnetisation
15.0000
μB

Additional Information

Prototype ID

ABC2D3E4F14_2_spg2

Decomposition

KMn6As7O24 K4Mn7(AsO4)6 K2MnAs2O7 CsCl

Computed at

2024-07-24 09:43:34.527446

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: agm010318137).

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 agm010318137
data_agm010318137
_cell_length_a     5.61987
_cell_length_b     8.04876
_cell_length_c     10.10026
_cell_angle_alpha  100.44105
_cell_angle_beta   102.65291
_cell_angle_gamma  90.45805
_cell_volume       437.84700
_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 0.00491 0.52470 0.00257 1.00000
  K1 K 0.85530 0.91164 0.67354 1.00000
  K2 K 0.14919 0.08965 0.32778 1.00000
  Mn1 Mn 0.52482 0.99780 0.00072 1.00000
  Mn2 Mn 0.16795 0.60665 0.41514 1.00000
  Mn3 Mn 0.83152 0.39244 0.58402 1.00000
  As1 As 0.36724 0.20614 0.69863 1.00000
  As2 As 0.63237 0.79358 0.30211 1.00000
  As3 As 0.42504 0.59860 0.75645 1.00000
  As4 As 0.57271 0.40056 0.24192 1.00000
  Cl1 Cl 0.98382 0.98218 0.00203 1.00000
  O1 O 0.41181 0.40462 0.82238 1.00000
  O2 O 0.58553 0.59581 0.17732 1.00000
  O3 O 0.06476 0.19465 0.61848 1.00000
  O4 O 0.93657 0.80498 0.37860 1.00000
  O5 O 0.44004 0.05162 0.79152 1.00000
  O6 O 0.55240 0.94724 0.20905 1.00000
  O7 O 0.54546 0.21858 0.58386 1.00000
  O8 O 0.45838 0.77987 0.41867 1.00000
  O9 O 0.17091 0.58240 0.62128 1.00000
  O10 O 0.82656 0.41677 0.37739 1.00000
  O11 O 0.69333 0.59858 0.70326 1.00000
  O12 O 0.30456 0.40130 0.29536 1.00000
  O13 O 0.41104 0.74175 0.89754 1.00000
  O14 O 0.58381 0.25789 0.10037 1.00000
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