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SrMnCoP2H3O10

Alexandria ALEX

Alex-ID: agm006337158 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
SrMnCoP2H3O10
Alex-ID
agm006337158
Elements
6
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
187.50
ų
Cell a
5.4820
Å
Cell b
5.4609
Å
Cell c
7.3381
Å
α angle
96.96
°
β angle
110.62
°
γ angle
108.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMnCoP2H3O10
Sr
1.00 · 5.6%
Mn
1.00 · 5.6%
Co
1.00 · 5.6%
P
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
-2.3299
eV/atom
Corrected total energy
-130.0412
eV
Raw total energy
-119.4634
eV

Electronic Structure

Indirect band gap
1.2758
eV
Direct band gap
1.3003
eV
DOS at Fermi level
-0.0025
Total magnetisation
7.0598
μB

Additional Information

Prototype ID

ABCD2E3F10_3_spg1

Decomposition

SrMnCoP2H3O10

Computed at

2025-03-01 04:32:18

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: agm006337158).

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 agm006337158
data_agm006337158
_cell_length_a     5.48201
_cell_length_b     5.46088
_cell_length_c     7.33815
_cell_angle_alpha  96.96125
_cell_angle_beta   110.61904
_cell_angle_gamma  108.92258
_cell_volume       187.49523
_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 0.99979 0.99967 0.99942 1.00000
  Mn1 Mn 0.50146 0.49351 0.50163 1.00000
  Co1 Co 0.00762 0.00015 0.50158 1.00000
  P1 P 0.79836 0.41147 0.20667 1.00000
  P2 P 0.20481 0.58602 0.79360 1.00000
  H1 H 0.46038 0.78589 0.25128 1.00000
  H2 H 0.53780 0.20681 0.73736 1.00000
  H3 H 0.50283 0.97189 0.47925 1.00000
  O1 O 0.93569 0.72184 0.25520 1.00000
  O2 O 0.53733 0.32521 0.26636 1.00000
  O3 O 0.06569 0.27618 0.74447 1.00000
  O4 O 0.46524 0.67121 0.73338 1.00000
  O5 O 0.02300 0.30331 0.32907 1.00000
  O6 O 0.98144 0.69649 0.67234 1.00000
  O7 O 0.69459 0.27639 0.98389 1.00000
  O8 O 0.30885 0.72125 0.01702 1.00000
  O9 O 0.55859 0.83004 0.40620 1.00000
  O10 O 0.44053 0.16268 0.58526 1.00000
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