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SrMnFeAs2H3O10

Alexandria ALEX

Alex-ID: agm006337129 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
SrMnFeAs2H3O10
Alex-ID
agm006337129
Elements
6
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
208.13
ų
Cell a
5.5913
Å
Cell b
5.7624
Å
Cell c
7.6001
Å
α angle
68.93
°
β angle
69.37
°
γ angle
70.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMnFeAs2H3O10
Sr
1.00 · 5.6%
Mn
1.00 · 5.6%
Fe
1.00 · 5.6%
As
2.00 · 11.1%
H
3.00 · 16.7%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9728
eV/atom
Corrected total energy
-123.4321
eV
Raw total energy
-111.9953
eV

Electronic Structure

Indirect band gap
1.4285
eV
Direct band gap
1.4507
eV
DOS at Fermi level
-0.0002
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD2E3F10_3_spg1

Decomposition

SrMnFeAs2H3O10

Computed at

2024-12-10 21:45:29

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: agm006337129).

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 agm006337129
data_agm006337129
_cell_length_a     5.59131
_cell_length_b     5.76236
_cell_length_c     7.60014
_cell_angle_alpha  68.92916
_cell_angle_beta   69.36537
_cell_angle_gamma  70.90547
_cell_volume       208.12999
_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 0.99904 0.00041 0.99953 1.00000
  Mn1 Mn 0.50732 0.00029 0.50428 1.00000
  Fe1 Fe 0.99765 0.51092 0.50293 1.00000
  As1 As 0.59619 0.58007 0.20474 1.00000
  As2 As 0.40587 0.42122 0.79614 1.00000
  H1 H 0.18783 0.21516 0.25716 1.00000
  H2 H 0.82499 0.78989 0.73093 1.00000
  H3 H 0.02497 0.03909 0.47357 1.00000
  O1 O 0.25460 0.67288 0.26223 1.00000
  O2 O 0.68982 0.25504 0.24600 1.00000
  O3 O 0.74725 0.32401 0.73497 1.00000
  O4 O 0.31300 0.74547 0.75648 1.00000
  O5 O 0.70915 0.67938 0.35061 1.00000
  O6 O 0.28819 0.32270 0.65219 1.00000
  O7 O 0.72816 0.74292 0.97472 1.00000
  O8 O 0.27572 0.25541 0.02672 1.00000
  O9 O 0.13838 0.17563 0.40581 1.00000
  O10 O 0.87188 0.82951 0.58500 1.00000
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