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Sr2Mg(H4O3)2

Alexandria ALEX

Alex-ID: agm005285091 · Space group: P1 (#1)

Basic Information

Formula
Sr2Mg(H4O3)2
Alex-ID
agm005285091
Elements
4
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
213.24
ų
Cell a
3.6799
Å
Cell b
6.3067
Å
Cell c
9.3040
Å
α angle
93.90
°
β angle
96.66
°
γ angle
94.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Mg(H4O3)2
Sr
2.00 · 11.8%
Mg
1.00 · 5.9%
H
8.00 · 47.1%
O
6.00 · 35.3%

Energy & Stability

Energy above hull
0.1889
eV/atom
Formation energy
-1.7043
eV/atom
Corrected total energy
-89.6144
eV
Raw total energy
-85.4007
eV

Electronic Structure

Indirect band gap
0.1379
eV
Direct band gap
0.2863
eV
DOS at Fermi level
0.8450
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C6D8_33_spg1

Decomposition

H4O Sr(HO)2 MgO

Computed at

2023-05-07 12:06:43.501034

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: agm005285091).

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 agm005285091
data_agm005285091
_cell_length_a     3.67991
_cell_length_b     6.30667
_cell_length_c     9.30401
_cell_angle_alpha  93.90086
_cell_angle_beta   96.65692
_cell_angle_gamma  94.24795
_cell_volume       213.24121
_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 0.92476 0.37474 0.76904 1.00000
  Sr2 Sr 0.03454 0.71064 0.10733 1.00000
  Mg1 Mg 0.32543 0.39282 0.38846 1.00000
  H1 H 0.72555 0.89098 0.80634 1.00000
  H2 H 0.15250 0.90940 0.80319 1.00000
  H3 H 0.39919 0.99902 0.35179 1.00000
  H4 H 0.98137 0.01173 0.36904 1.00000
  H5 H 0.35884 0.03421 0.63443 1.00000
  H6 H 0.63652 0.09893 0.19600 1.00000
  H7 H 0.41316 0.64943 0.60554 1.00000
  H8 H 0.47778 0.37917 0.04918 1.00000
  O1 O 0.94700 0.81640 0.84360 1.00000
  O2 O 0.22893 0.05827 0.42330 1.00000
  O3 O 0.41744 0.06617 0.73984 1.00000
  O4 O 0.61471 0.94797 0.21932 1.00000
  O5 O 0.38718 0.49397 0.60112 1.00000
  O6 O 0.47512 0.47864 0.97169 1.00000
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