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Mn2AsHO5

Alexandria ALEX

Alex-ID: agm006336380 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Mn2AsHO5
Alex-ID
agm006336380
Elements
4
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
262.13
ų
Cell a
5.6200
Å
Cell b
6.0045
Å
Cell c
7.9232
Å
α angle
94.39
°
β angle
99.50
°
γ angle
93.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2AsHO5
Mn
4.00 · 22.2%
As
2.00 · 11.1%
H
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-1.8713
eV/atom
Corrected total energy
-135.7224
eV
Raw total energy
-121.9760
eV

Electronic Structure

Indirect band gap
1.6245
eV
Direct band gap
1.6982
eV
DOS at Fermi level
0.0000
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

ABC2D5_739_spg11

Decomposition

Mn2AsHO5

Computed at

2024-05-09 22:32:56.092680

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: agm006336380).

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 agm006336380
data_agm006336380
_cell_length_a     5.62004
_cell_length_b     6.00450
_cell_length_c     7.92319
_cell_angle_alpha  94.38736
_cell_angle_beta   99.49936
_cell_angle_gamma  93.69168
_cell_volume       262.12569
_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
  Mn1 Mn 0.61618 0.20750 0.63722 1.00000
  Mn2 Mn 0.38382 0.79250 0.36278 1.00000
  Mn3 Mn 0.00000 0.00000 0.00000 1.00000
  Mn4 Mn 0.00000 0.50000 0.00000 1.00000
  As1 As 0.55513 0.29904 0.21702 1.00000
  As2 As 0.44487 0.70096 0.78298 1.00000
  H1 H 0.09344 0.26730 0.73107 1.00000
  H2 H 0.90656 0.73270 0.26893 1.00000
  O1 O 0.37105 0.43768 0.67822 1.00000
  O2 O 0.62895 0.56232 0.32178 1.00000
  O3 O 0.95315 0.23184 0.78727 1.00000
  O4 O 0.04685 0.76816 0.21273 1.00000
  O5 O 0.25734 0.27362 0.11902 1.00000
  O6 O 0.74266 0.72638 0.88098 1.00000
  O7 O 0.58800 0.10631 0.37122 1.00000
  O8 O 0.41200 0.89369 0.62878 1.00000
  O9 O 0.74330 0.24563 0.07159 1.00000
  O10 O 0.25670 0.75437 0.92841 1.00000
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