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MnVAs2(HO5)2

Alexandria ALEX

Alex-ID: agm006314765 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
MnVAs2(HO5)2
Alex-ID
agm006314765
Elements
5
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
186.25
ų
Cell a
5.2679
Å
Cell b
5.3141
Å
Cell c
7.5191
Å
α angle
111.28
°
β angle
107.85
°
γ angle
87.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnVAs2(HO5)2
Mn
1.00 · 6.3%
V
1.00 · 6.3%
As
2.00 · 12.5%
H
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
-1.7627
eV/atom
Corrected total energy
-111.8512
eV
Raw total energy
-101.4655
eV

Electronic Structure

Indirect band gap
1.1832
eV
Direct band gap
1.3260
eV
DOS at Fermi level
-0.0011
Total magnetisation
3.9999
μB

Additional Information

Prototype ID

ABC2D2E10_28_spg2

Decomposition

Mn(AsO3)2 VO3 H2O

Computed at

2025-03-25 07:38:29

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: agm006314765).

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 agm006314765
data_agm006314765
_cell_length_a     5.26790
_cell_length_b     5.31412
_cell_length_c     7.51908
_cell_angle_alpha  111.28005
_cell_angle_beta   107.84717
_cell_angle_gamma  87.16759
_cell_volume       186.24637
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.00000 0.50000 1.00000
  As1 As 0.92814 0.62464 0.25483 1.00000
  As2 As 0.07186 0.37536 0.74517 1.00000
  H1 H 0.53128 0.15489 0.23196 1.00000
  H2 H 0.46872 0.84511 0.76804 1.00000
  O1 O 0.60326 0.94672 0.74798 1.00000
  O2 O 0.39674 0.05328 0.25202 1.00000
  O3 O 0.26888 0.68212 0.37672 1.00000
  O4 O 0.73112 0.31788 0.62328 1.00000
  O5 O 0.21672 0.21428 0.56034 1.00000
  O6 O 0.78328 0.78572 0.43966 1.00000
  O7 O 0.83782 0.28741 0.17627 1.00000
  O8 O 0.16218 0.71259 0.82373 1.00000
  O9 O 0.83076 0.73752 0.05952 1.00000
  O10 O 0.16924 0.26248 0.94048 1.00000
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