CsMnNi(AsO3)6

Alexandria ALEX

Alex-ID: agm011069013 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

CsMnNi(AsO3)6

Alex-ID

agm011069013

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

465.75

Å³

Cell a

6.6917

Cell b

8.6714

Cell c

8.9068

α angle

104.57

β angle

99.09

γ angle

106.17

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsMnNi(AsO3)6

1.00 · 3.7%

6.00 · 22.2%

18.00 · 66.7%

Energy & Stability

Energy above hull

0.0381

eV/atom

Formation energy

-1.6729

eV/atom

Corrected total energy

-178.1238

Raw total energy

-161.6377

Electronic Structure

Indirect band gap

0.9390

Direct band gap

1.0819

DOS at Fermi level

-0.0378

Total magnetisation

6.0000

μB

Additional Information

Prototype ID

ABCD6E18_0_spg1

Decomposition

CsAsO3 CsO12 Ni(AsO3)2 Mn(AsO3)2 CsAs3O8

Computed at

2024-08-27 04:39:49.360465

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: agm011069013).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011069013
data_agm011069013
_cell_length_a     6.69171
_cell_length_b     8.67145
_cell_length_c     8.90681
_cell_angle_alpha  104.57066
_cell_angle_beta   99.09043
_cell_angle_gamma  106.16814
_cell_volume       465.74628
_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 0.47717 0.05425 0.05458 1.00000
  Mn1 Mn 0.96214 0.20299 0.77359 1.00000
  Ni1 Ni 0.02954 0.79236 0.22630 1.00000
  As1 As 0.89000 0.80989 0.58141 1.00000
  As2 As 0.91608 0.59279 0.83120 1.00000
  As3 As 0.11074 0.19083 0.41378 1.00000
  As4 As 0.08042 0.40713 0.17007 1.00000
  As5 As 0.51537 0.71877 0.27155 1.00000
  As6 As 0.48287 0.28531 0.72685 1.00000
  O1 O 0.91840 0.63548 0.64581 1.00000
  O2 O 0.07366 0.36662 0.35748 1.00000
  O3 O 0.07049 0.84657 0.47429 1.00000
  O4 O 0.04283 0.44579 0.81768 1.00000
  O5 O 0.93450 0.15290 0.52649 1.00000
  O6 O 0.93625 0.53639 0.16742 1.00000
  O7 O 0.35595 0.83651 0.27641 1.00000
  O8 O 0.28897 0.23539 0.82178 1.00000
  O9 O 0.63954 0.16427 0.73109 1.00000
  O10 O 0.70837 0.76933 0.17701 1.00000
  O11 O 0.90061 0.96315 0.74909 1.00000
  O12 O 0.03218 0.77028 0.98322 1.00000
  O13 O 0.11045 0.04600 0.25021 1.00000
  O14 O 0.98662 0.22417 0.01851 1.00000
  O15 O 0.61655 0.71787 0.47178 1.00000
  O16 O 0.63660 0.50502 0.81975 1.00000
  O17 O 0.38629 0.28861 0.53076 1.00000
  O18 O 0.36239 0.49593 0.18649 1.00000

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