MgP2(HO)12
Alexandria ALEXAlex-ID: agm005239584 · Space group: P-1 (#2)
Basic Information
Formula
MgP2(HO)12
Alex-ID
agm005239584
Elements
4
Sites
54
Space group
P-1 (#2)
Crystal system
triclinic
Volume
490.96
ų
Cell a
7.7995
Å
Cell b
7.7697
Å
Cell c
9.2165
Å
α angle
84.96
°
β angle
112.72
°
γ angle
107.54
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
MgP2(HO)12
Mg
2.00 · 3.7%
P
4.00 · 7.4%
H
24.00 · 44.4%
O
24.00 · 44.4%
Energy & Stability
Energy above hull
0.0033
eV/atom
Formation energy
-1.8766
eV/atom
Corrected total energy
-322.9141
eV
Raw total energy
-306.0591
eV
Electronic Structure
Indirect band gap
5.4663
eV
Direct band gap
5.5131
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C12D12_18_spg2
Decomposition
MgP2(H4O5)2 H2O
Computed at
2023-06-10 04:02:25.962863
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: agm005239584).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005239584
data_agm005239584
_cell_length_a 7.79947
_cell_length_b 7.76972
_cell_length_c 9.21652
_cell_angle_alpha 84.95516
_cell_angle_beta 112.72263
_cell_angle_gamma 107.53860
_cell_volume 490.96414
_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 0.76808 0.14710 0.79413 1.00000
Mg2 Mg 0.23192 0.85290 0.20587 1.00000
P1 P 0.90850 0.08811 0.18794 1.00000
P2 P 0.09150 0.91189 0.81206 1.00000
P3 P 0.57340 0.23341 0.41179 1.00000
P4 P 0.42660 0.76659 0.58821 1.00000
H1 H 0.49753 0.35231 0.09935 1.00000
H2 H 0.50247 0.64769 0.90065 1.00000
H3 H 0.82825 0.65851 0.07254 1.00000
H4 H 0.17175 0.34149 0.92746 1.00000
H5 H 0.01770 0.31223 0.35659 1.00000
H6 H 0.98230 0.68777 0.64341 1.00000
H7 H 0.42928 0.60409 0.27570 1.00000
H8 H 0.57072 0.39591 0.72430 1.00000
H9 H 0.36299 0.16924 0.00594 1.00000
H10 H 0.63701 0.83076 0.99406 1.00000
H11 H 0.67850 0.00798 0.29416 1.00000
H12 H 0.32150 0.99202 0.70584 1.00000
H13 H 0.26850 0.17001 0.36445 1.00000
H14 H 0.73150 0.82999 0.63555 1.00000
H15 H 0.96142 0.29603 0.56534 1.00000
H16 H 0.03858 0.70397 0.43466 1.00000
H17 H 0.95755 0.52396 0.13380 1.00000
H18 H 0.04245 0.47604 0.86620 1.00000
H19 H 0.74730 0.50979 0.36900 1.00000
H20 H 0.25270 0.49021 0.63100 1.00000
H21 H 0.44897 0.68392 0.11734 1.00000
H22 H 0.55103 0.31608 0.88266 1.00000
H23 H 0.86492 0.78748 0.40204 1.00000
H24 H 0.13508 0.21252 0.59796 1.00000
O1 O 0.77899 0.05886 0.01535 1.00000
O2 O 0.22101 0.94114 0.98465 1.00000
O3 O 0.63273 0.40142 0.31009 1.00000
O4 O 0.36727 0.59858 0.68991 1.00000
O5 O 0.96337 0.65133 0.11391 1.00000
O6 O 0.03663 0.34867 0.88609 1.00000
O7 O 0.95975 0.29434 0.23733 1.00000
O8 O 0.04025 0.70566 0.76267 1.00000
O9 O 0.50766 0.06353 0.30846 1.00000
O10 O 0.49234 0.93647 0.69154 1.00000
O11 O 0.58794 0.69883 0.00763 1.00000
O12 O 0.41206 0.30117 0.99237 1.00000
O13 O 0.74288 0.24787 0.56895 1.00000
O14 O 0.25712 0.75213 0.43105 1.00000
O15 O 0.37256 0.67211 0.18536 1.00000
O16 O 0.62744 0.32789 0.81464 1.00000
O17 O 0.09529 0.03416 0.23753 1.00000
O18 O 0.90471 0.96584 0.76247 1.00000
O19 O 0.79615 0.97349 0.29392 1.00000
O20 O 0.20385 0.02651 0.70608 1.00000
O21 O 0.39402 0.25324 0.44197 1.00000
O22 O 0.60598 0.74676 0.55803 1.00000
O23 O 0.91298 0.68309 0.45121 1.00000
O24 O 0.08702 0.31691 0.54879 1.00000
