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HEAS Data Platform · Materials Science Database

MgB6(H2O3)5

Alexandria ALEX

Alex-ID: agm005258678 · Space group: Pna2_1 (#33)

Alexandria Database API

Basic Information

Formula
MgB6(H2O3)5
Alex-ID
agm005258678
Elements
4
Sites
128
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
1,209.16
ų
Cell a
8.2620
Å
Cell b
9.8301
Å
Cell c
14.8881
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgB6(H2O3)5
Mg
4.00 · 3.1%
B
24.00 · 18.8%
H
40.00 · 31.3%
O
60.00 · 46.9%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-2.1883
eV/atom
Corrected total energy
-873.8217
eV
Raw total energy
-831.6843
eV

Electronic Structure

Indirect band gap
5.1192
eV
Direct band gap
5.1192
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C10D15_0_spg33

Decomposition

MgB4O7 MgBHO3 B(HO)3

Computed at

2023-05-20 01:53:55.025082

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: agm005258678).

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 agm005258678
data_agm005258678
_cell_length_a     8.26202
_cell_length_b     9.83009
_cell_length_c     14.88814
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1209.16058
_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
  Mg1 Mg 0.71000 0.68612 0.36715 1.00000
  Mg2 Mg 0.21000 0.31388 0.63285 1.00000
  Mg3 Mg 0.21000 0.18612 0.13285 1.00000
  Mg4 Mg 0.71000 0.81388 0.86715 1.00000
  B1 B 0.36349 0.68220 0.29758 1.00000
  B2 B 0.86348 0.31780 0.70242 1.00000
  B3 B 0.86348 0.18220 0.20242 1.00000
  B4 B 0.36349 0.81780 0.79758 1.00000
  B5 B 0.30172 0.90985 0.23554 1.00000
  B6 B 0.80172 0.09015 0.76446 1.00000
  B7 B 0.80172 0.40985 0.26446 1.00000
  B8 B 0.30172 0.59015 0.73554 1.00000
  B9 B 0.56856 0.80899 0.19218 1.00000
  B10 B 0.06856 0.19101 0.80782 1.00000
  B11 B 0.06856 0.30899 0.30782 1.00000
  B12 B 0.56856 0.69101 0.69218 1.00000
  B13 B 0.66559 0.66651 0.06454 1.00000
  B14 B 0.16559 0.33349 0.93546 1.00000
  B15 B 0.16559 0.16651 0.43546 1.00000
  B16 B 0.66559 0.83349 0.56454 1.00000
  B17 B 0.30761 0.44484 0.24795 1.00000
  B18 B 0.80761 0.55516 0.75205 1.00000
  B19 B 0.80761 0.94484 0.25205 1.00000
  B20 B 0.30761 0.05516 0.74795 1.00000
  B21 B 0.56982 0.54125 0.19938 1.00000
  B22 B 0.06982 0.45875 0.80062 1.00000
  B23 B 0.06982 0.04125 0.30062 1.00000
  B24 B 0.56982 0.95875 0.69938 1.00000
  H1 H 0.40912 0.75627 0.42551 1.00000
  H2 H 0.90912 0.24373 0.57449 1.00000
  H3 H 0.90912 0.25627 0.07449 1.00000
  H4 H 0.40912 0.74373 0.92551 1.00000
  H5 H 0.68589 0.58359 0.52560 1.00000
  H6 H 0.18589 0.41641 0.47440 1.00000
  H7 H 0.18589 0.08359 0.97440 1.00000
  H8 H 0.68589 0.91641 0.02560 1.00000
  H9 H 0.66916 0.45619 0.46091 1.00000
  H10 H 0.16916 0.54381 0.53909 1.00000
  H11 H 0.16916 0.95619 0.03909 1.00000
  H12 H 0.66916 0.04381 0.96091 1.00000
  H13 H 0.02140 0.74985 0.33259 1.00000
  H14 H 0.52140 0.25015 0.66741 1.00000
  H15 H 0.52140 0.24985 0.16741 1.00000
  H16 H 0.02140 0.75015 0.83259 1.00000
  H17 H 0.99831 0.58781 0.34275 1.00000
  H18 H 0.49831 0.41219 0.65725 1.00000
  H19 H 0.49831 0.08781 0.15725 1.00000
  H20 H 0.99831 0.91219 0.84275 1.00000
  H21 H 0.96967 0.81719 0.08202 1.00000
  H22 H 0.46967 0.18281 0.91798 1.00000
  H23 H 0.46967 0.31719 0.41798 1.00000
  H24 H 0.96967 0.68281 0.58202 1.00000
  H25 H 0.01346 0.81249 0.97895 1.00000
  H26 H 0.51346 0.18751 0.02105 1.00000
  H27 H 0.51346 0.31249 0.52105 1.00000
  H28 H 0.01346 0.68751 0.47895 1.00000
  H29 H 0.73978 0.41748 0.05088 1.00000
  H30 H 0.23978 0.58252 0.94912 1.00000
  H31 H 0.23978 0.91748 0.44912 1.00000
  H32 H 0.73978 0.08252 0.55088 1.00000
  H33 H 0.71977 0.31554 0.97135 1.00000
  H34 H 0.21977 0.68446 0.02865 1.00000
  H35 H 0.21977 0.81554 0.52865 1.00000
  H36 H 0.71977 0.18446 0.47135 1.00000
  H37 H 0.76462 0.56799 0.96247 1.00000
  H38 H 0.26462 0.43201 0.03753 1.00000
  H39 H 0.26462 0.06799 0.53753 1.00000
  H40 H 0.76462 0.93201 0.46247 1.00000
  O1 O 0.48887 0.67637 0.21975 1.00000
  O2 O 0.98887 0.32363 0.78025 1.00000
  O3 O 0.98887 0.17637 0.28025 1.00000
  O4 O 0.48887 0.82363 0.71975 1.00000
  O5 O 0.25513 0.79669 0.28216 1.00000
  O6 O 0.75513 0.20331 0.71784 1.00000
  O7 O 0.75513 0.29669 0.21784 1.00000
  O8 O 0.25513 0.70331 0.78216 1.00000
  O9 O 0.44953 0.91784 0.19304 1.00000
  O10 O 0.94953 0.08216 0.80696 1.00000
  O11 O 0.94953 0.41784 0.30696 1.00000
  O12 O 0.44953 0.58216 0.69304 1.00000
  O13 O 0.46281 0.70132 0.37826 1.00000
  O14 O 0.96281 0.29868 0.62174 1.00000
  O15 O 0.96281 0.20132 0.12174 1.00000
  O16 O 0.46281 0.79868 0.87826 1.00000
  O17 O 0.27051 0.55643 0.29793 1.00000
  O18 O 0.77051 0.44357 0.70207 1.00000
  O19 O 0.77051 0.05643 0.20207 1.00000
  O20 O 0.27051 0.94357 0.79793 1.00000
  O21 O 0.44916 0.43495 0.20010 1.00000
  O22 O 0.94916 0.56505 0.79990 1.00000
  O23 O 0.94916 0.93495 0.29990 1.00000
  O24 O 0.44916 0.06505 0.70010 1.00000
  O25 O 0.64536 0.54807 0.11057 1.00000
  O26 O 0.14536 0.45193 0.88943 1.00000
  O27 O 0.14536 0.04807 0.38943 1.00000
  O28 O 0.64536 0.95193 0.61057 1.00000
  O29 O 0.70326 0.83315 0.25757 1.00000
  O30 O 0.20326 0.16685 0.74243 1.00000
  O31 O 0.20326 0.33315 0.24243 1.00000
  O32 O 0.70326 0.66685 0.75757 1.00000
  O33 O 0.63505 0.79161 0.10101 1.00000
  O34 O 0.13505 0.20838 0.89899 1.00000
  O35 O 0.13505 0.29162 0.39899 1.00000
  O36 O 0.63505 0.70839 0.60101 1.00000
  O37 O 0.72839 0.66148 0.97687 1.00000
  O38 O 0.22839 0.33852 0.02313 1.00000
  O39 O 0.22839 0.16148 0.52313 1.00000
  O40 O 0.72839 0.83852 0.47687 1.00000
  O41 O 0.69840 0.52203 0.26967 1.00000
  O42 O 0.19840 0.47797 0.73033 1.00000
  O43 O 0.19840 0.02203 0.23033 1.00000
  O44 O 0.69840 0.97797 0.76967 1.00000
  O45 O 0.72715 0.54406 0.46872 1.00000
  O46 O 0.22715 0.45594 0.53128 1.00000
  O47 O 0.22715 0.04406 0.03128 1.00000
  O48 O 0.72715 0.95594 0.96872 1.00000
  O49 O 0.96353 0.67808 0.36631 1.00000
  O50 O 0.46353 0.32192 0.63369 1.00000
  O51 O 0.46353 0.17808 0.13369 1.00000
  O52 O 0.96353 0.82192 0.86631 1.00000
  O53 O 0.06064 0.80867 0.04092 1.00000
  O54 O 0.56064 0.19133 0.95908 1.00000
  O55 O 0.56064 0.30867 0.45908 1.00000
  O56 O 0.06064 0.69133 0.54092 1.00000
  O57 O 0.80093 0.37468 0.00078 1.00000
  O58 O 0.30093 0.62532 0.99922 1.00000
  O59 O 0.30093 0.87468 0.49922 1.00000
  O60 O 0.80093 0.12532 0.50078 1.00000
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