Navigation

HEAS Data Platform · Materials Science Database

SrMn2As2H3O10

Alexandria ALEX

Alex-ID: agm006337100 · Space group: P1 (#1)

Basic Information

Formula
SrMn2As2H3O10
Alex-ID
agm006337100
Elements
5
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
208.92
ų
Cell a
5.6962
Å
Cell b
5.7166
Å
Cell c
7.5510
Å
α angle
97.11
°
β angle
111.19
°
γ angle
108.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMn2As2H3O10
Sr
1.00 · 5.6%
Mn
2.00 · 11.1%
As
2.00 · 11.1%
H
3.00 · 16.7%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-1.9902
eV/atom
Corrected total energy
-124.4525
eV
Raw total energy
-114.0679
eV

Electronic Structure

Indirect band gap
0.6665
eV
Direct band gap
0.6665
eV
DOS at Fermi level
-0.2058
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB2C2D3E10_7_spg8

Decomposition

Mn2O3 SrMn3(AsO4)3 Sr2MnAs2(H2O5)2 Sr(AsO3)2 H2O

Computed at

2024-12-27 23:06:03

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: agm006337100).

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 agm006337100
data_agm006337100
_cell_length_a     5.69620
_cell_length_b     5.71659
_cell_length_c     7.55097
_cell_angle_alpha  97.10909
_cell_angle_beta   111.19485
_cell_angle_gamma  108.74602
_cell_volume       208.91636
_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
  Sr1 Sr 0.99900 0.99963 0.00033 1.00000
  Mn1 Mn 0.50133 0.49300 0.50208 1.00000
  Mn2 Mn 0.01372 0.00082 0.50396 1.00000
  As1 As 0.79233 0.41159 0.20276 1.00000
  As2 As 0.20968 0.58548 0.79846 1.00000
  H1 H 0.45305 0.78152 0.25586 1.00000
  H2 H 0.54671 0.21645 0.73014 1.00000
  H3 H 0.50187 0.95964 0.47456 1.00000
  O1 O 0.92892 0.73823 0.24354 1.00000
  O2 O 0.51076 0.32615 0.26267 1.00000
  O3 O 0.07301 0.25976 0.75853 1.00000
  O4 O 0.48907 0.67273 0.73617 1.00000
  O5 O 0.03644 0.30570 0.34262 1.00000
  O6 O 0.96595 0.69394 0.66081 1.00000
  O7 O 0.69078 0.24982 0.96731 1.00000
  O8 O 0.31198 0.74937 0.03446 1.00000
  O9 O 0.54905 0.82143 0.40821 1.00000
  O10 O 0.45033 0.17477 0.58153 1.00000
Get direct link