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Li3MnAs2HO8

Alexandria ALEX

Alex-ID: agm006314732 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Li3MnAs2HO8
Alex-ID
agm006314732
Elements
5
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
166.59
ų
Cell a
5.2225
Å
Cell b
5.3475
Å
Cell c
6.4508
Å
α angle
89.72
°
β angle
89.41
°
γ angle
67.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3MnAs2HO8
Li
3.00 · 20.0%
Mn
1.00 · 6.7%
As
2.00 · 13.3%
H
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-2.0104
eV/atom
Corrected total energy
-97.2711
eV
Raw total energy
-89.9719
eV

Electronic Structure

Indirect band gap
2.2957
eV
Direct band gap
2.4953
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC2D3E8_41_spg1

Decomposition

Mn(AsO3)2 Mn7As6(HO6)4 Li3AsO4 H2O

Computed at

2024-04-22 10:29:34.892876

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: agm006314732).

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 agm006314732
data_agm006314732
_cell_length_a     5.22245
_cell_length_b     5.34755
_cell_length_c     6.45080
_cell_angle_alpha  89.72104
_cell_angle_beta   89.40753
_cell_angle_gamma  67.63289
_cell_volume       166.59073
_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
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.37636 0.21043 0.24706 1.00000
  Li3 Li 0.62364 0.78957 0.75294 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  As1 As 0.36070 0.36352 0.75609 1.00000
  As2 As 0.63930 0.63648 0.24391 1.00000
  H1 H 0.00000 0.50000 0.50000 1.00000
  O1 O 0.23282 0.24959 0.96441 1.00000
  O2 O 0.76718 0.75041 0.03559 1.00000
  O3 O 0.20490 0.29960 0.53288 1.00000
  O4 O 0.79510 0.70040 0.46712 1.00000
  O5 O 0.70836 0.16786 0.73470 1.00000
  O6 O 0.29164 0.83214 0.26530 1.00000
  O7 O 0.71643 0.29317 0.23562 1.00000
  O8 O 0.28357 0.70683 0.76438 1.00000
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