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SrMn2P2H3O10

Alexandria ALEX

Alex-ID: agm006337095 · Space group: P1 (#1)

Basic Information

Formula
SrMn2P2H3O10
Alex-ID
agm006337095
Elements
5
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
193.00
ų
Cell a
5.5082
Å
Cell b
5.5436
Å
Cell c
7.3648
Å
α angle
97.23
°
β angle
110.67
°
γ angle
108.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMn2P2H3O10
Sr
1.00 · 5.6%
Mn
2.00 · 11.1%
P
2.00 · 11.1%
H
3.00 · 16.7%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-2.4087
eV/atom
Corrected total energy
-133.5070
eV
Raw total energy
-123.1224
eV

Electronic Structure

Indirect band gap
0.7604
eV
Direct band gap
0.7917
eV
DOS at Fermi level
-0.1692
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB2C2D3E10_7_spg8

Decomposition

SrMn3(PO4)3 SrPHO4 Mn2O3 H2O

Computed at

2025-01-02 12:06:41

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: agm006337095).

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 agm006337095
data_agm006337095
_cell_length_a     5.50822
_cell_length_b     5.54363
_cell_length_c     7.36479
_cell_angle_alpha  97.22612
_cell_angle_beta   110.67246
_cell_angle_gamma  108.00711
_cell_volume       193.00223
_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 0.99819 0.99897 0.99999 1.00000
  Mn1 Mn 0.50154 0.49398 0.50140 1.00000
  Mn2 Mn 0.00974 0.99962 0.50345 1.00000
  P1 P 0.79579 0.40893 0.20241 1.00000
  P2 P 0.20742 0.58842 0.79892 1.00000
  H1 H 0.45162 0.78025 0.24776 1.00000
  H2 H 0.54830 0.21466 0.73819 1.00000
  H3 H 0.49938 0.96743 0.47599 1.00000
  O1 O 0.92683 0.71145 0.24519 1.00000
  O2 O 0.54036 0.32902 0.26570 1.00000
  O3 O 0.07712 0.28678 0.75777 1.00000
  O4 O 0.46035 0.66849 0.73316 1.00000
  O5 O 0.02243 0.30440 0.32630 1.00000
  O6 O 0.97987 0.69345 0.67651 1.00000
  O7 O 0.69070 0.26826 0.98158 1.00000
  O8 O 0.31444 0.73194 0.02009 1.00000
  O9 O 0.54793 0.82287 0.40335 1.00000
  O10 O 0.45197 0.17109 0.58625 1.00000
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