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MnAsO4

Alexandria ALEX

Alex-ID: agm005754488 · Space group: Cmcm (#63)

Basic Information

Formula
MnAsO4
Alex-ID
agm005754488
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
163.14
ų
Cell a
5.1345
Å
Cell b
5.1345
Å
Cell c
6.3316
Å
α angle
90.00
°
β angle
90.00
°
γ angle
77.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAsO4
Mn
2.00 · 16.7%
As
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0784
eV/atom
Formation energy
-1.7473
eV/atom
Corrected total energy
-88.2712
eV
Raw total energy
-79.2912
eV

Electronic Structure

Indirect band gap
0.0316
eV
Direct band gap
0.0759
eV
DOS at Fermi level
0.9103
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC4_2103_spg63

Decomposition

Mn(AsO3)2 MnO2

Computed at

2023-07-30 22:20:07.449275

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: agm005754488).

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 agm005754488
data_agm005754488
_cell_length_a     5.13451
_cell_length_b     5.13451
_cell_length_c     6.33157
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  77.78364
_cell_volume       163.14063
_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 0.42085 0.42085 0.25000 1.00000
  Mn2 Mn 0.57915 0.57915 0.75000 1.00000
  As1 As 0.80752 0.80752 0.25000 1.00000
  As2 As 0.19248 0.19248 0.75000 1.00000
  O1 O 0.26096 0.85219 0.75000 1.00000
  O2 O 0.73904 0.14781 0.25000 1.00000
  O3 O 0.85219 0.26096 0.75000 1.00000
  O4 O 0.14781 0.73904 0.25000 1.00000
  O5 O 0.66293 0.66293 0.45187 1.00000
  O6 O 0.33707 0.33707 0.95187 1.00000
  O7 O 0.66293 0.66293 0.04813 1.00000
  O8 O 0.33707 0.33707 0.54813 1.00000
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