CsMnAs(H6O5)2

Alexandria ALEX

Alex-ID: agm006331609 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

CsMnAs(H6O5)2

Alex-ID

agm006331609

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

277.08

Å³

Cell a

7.2621

Cell b

7.2894

Cell c

7.2821

α angle

90.15

β angle

119.33

γ angle

119.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsMnAs(H6O5)2

1.00 · 4.0%

12.00 · 48.0%

10.00 · 40.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.5723

eV/atom

Corrected total energy

-142.4425

Raw total energy

-133.7387

Electronic Structure

Indirect band gap

3.2510

Direct band gap

3.2964

DOS at Fermi level

0.0000

Total magnetisation

5.0000

μB

Additional Information

Prototype ID

ABCD10E12_1_spg216

Decomposition

CsMnAs(H6O5)2

Computed at

2024-11-14 18:40:56.056880

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: agm006331609).

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 agm006331609
data_agm006331609
_cell_length_a     7.26206
_cell_length_b     7.28944
_cell_length_c     7.28210
_cell_angle_alpha  90.15401
_cell_angle_beta   119.33452
_cell_angle_gamma  119.47141
_cell_volume       277.07799
_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 0.49945 0.76123 0.24174 1.00000
  Mn1 Mn 0.99975 0.99815 0.00134 1.00000
  As1 As 0.50021 0.25411 0.74775 1.00000
  H1 H 0.91633 0.29935 0.14801 1.00000
  H2 H 0.47162 0.85464 0.74782 1.00000
  H3 H 0.86321 0.23498 0.70837 1.00000
  H4 H 0.12440 0.84225 0.75280 1.00000
  H5 H 0.52835 0.25149 0.14763 1.00000
  H6 H 0.08904 0.23820 0.70628 1.00000
  H7 H 0.89819 0.61233 0.74662 1.00000
  H8 H 0.47194 0.62818 0.75045 1.00000
  H9 H 0.87112 0.63007 0.16072 1.00000
  H10 H 0.14090 0.29943 0.37081 1.00000
  H11 H 0.52769 0.25283 0.37403 1.00000
  H12 H 0.09738 0.85120 0.38747 1.00000
  O1 O 0.05651 0.27385 0.20648 1.00000
  O2 O 0.57893 0.79425 0.82087 1.00000
  O3 O 0.95155 0.15689 0.73514 1.00000
  O4 O 0.03024 0.77732 0.82520 1.00000
  O5 O 0.42077 0.18006 0.20826 1.00000
  O6 O 0.96154 0.79462 0.22317 1.00000
  O7 O 0.30809 0.35273 0.64951 1.00000
  O8 O 0.69113 0.34352 0.64745 1.00000
  O9 O 0.30971 0.96652 0.65685 1.00000
  O10 O 0.69198 0.35181 0.03524 1.00000

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