Mg3P4H28(NO12)2
Alexandria ALEXAlex-ID: agm005248239 · Space group: P-1 (#2)
Basic Information
Formula
Mg3P4H28(NO12)2
Alex-ID
agm005248239
Elements
5
Sites
61
Space group
P-1 (#2)
Crystal system
triclinic
Volume
592.75
ų
Cell a
7.6294
Å
Cell b
9.9031
Å
Cell c
8.9492
Å
α angle
110.12
°
β angle
85.20
°
γ angle
110.84
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Mg3P4H28(NO12)2
Mg
3.00 · 4.9%
P
4.00 · 6.6%
H
28.00 · 45.9%
N
2.00 · 3.3%
O
24.00 · 39.3%
Energy & Stability
Energy above hull
0.2005
eV/atom
Formation energy
-1.6122
eV/atom
Corrected total energy
-350.3813
eV
Raw total energy
-333.5263
eV
Electronic Structure
Indirect band gap
3.6146
eV
Direct band gap
3.6187
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3C4D24E28_1_spg2
Decomposition
Mg3P4H12(NO8)2 H2O
Computed at
2024-10-19 12:00:23
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: agm005248239).
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 agm005248239
data_agm005248239
_cell_length_a 7.62937
_cell_length_b 9.90309
_cell_length_c 8.94919
_cell_angle_alpha 110.12180
_cell_angle_beta 85.20286
_cell_angle_gamma 110.84479
_cell_volume 592.74645
_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 0.00000 0.00000 0.00000 1.00000
Mg2 Mg 0.36853 0.61592 0.76194 1.00000
Mg3 Mg 0.63147 0.38408 0.23806 1.00000
P1 P 0.30299 0.91248 0.70596 1.00000
P2 P 0.69701 0.08752 0.29404 1.00000
P3 P 0.22234 0.43619 0.35632 1.00000
P4 P 0.77766 0.56381 0.64368 1.00000
H1 H 0.23768 0.75588 0.44880 1.00000
H2 H 0.76232 0.24412 0.55120 1.00000
H3 H 0.99949 0.24700 0.28354 1.00000
H4 H 0.00051 0.75300 0.71646 1.00000
H5 H 0.34314 0.05834 0.16278 1.00000
H6 H 0.65686 0.94166 0.83722 1.00000
H7 H 0.22966 0.88391 0.07933 1.00000
H8 H 0.77034 0.11609 0.92067 1.00000
H9 H 0.74957 0.72153 0.92969 1.00000
H10 H 0.25043 0.27847 0.07031 1.00000
H11 H 0.74065 0.82994 0.10922 1.00000
H12 H 0.25935 0.17006 0.89078 1.00000
H13 H 0.43757 0.79576 0.08804 1.00000
H14 H 0.56243 0.20424 0.91196 1.00000
H15 H 0.24887 0.65165 0.06712 1.00000
H16 H 0.75113 0.34835 0.93288 1.00000
H17 H 0.01611 0.43251 0.80425 1.00000
H18 H 0.98389 0.56749 0.19575 1.00000
H19 H 0.19496 0.37964 0.86666 1.00000
H20 H 0.80504 0.62036 0.13334 1.00000
H21 H 0.62572 0.82825 0.38395 1.00000
H22 H 0.37428 0.17175 0.61605 1.00000
H23 H 0.54796 0.69818 0.48134 1.00000
H24 H 0.45204 0.30182 0.51866 1.00000
H25 H 0.74692 0.85063 0.54445 1.00000
H26 H 0.25308 0.14937 0.45555 1.00000
H27 H 0.74124 0.70295 0.36542 1.00000
H28 H 0.25876 0.29705 0.63458 1.00000
N1 N 0.66592 0.77120 0.44575 1.00000
N2 N 0.33408 0.22880 0.55425 1.00000
O1 O 0.38923 0.08706 0.76776 1.00000
O2 O 0.61077 0.91294 0.23224 1.00000
O3 O 0.09769 0.86699 0.77842 1.00000
O4 O 0.90231 0.13301 0.22158 1.00000
O5 O 0.41819 0.83165 0.74791 1.00000
O6 O 0.58181 0.16835 0.25209 1.00000
O7 O 0.26723 0.86619 0.52081 1.00000
O8 O 0.73277 0.13381 0.47919 1.00000
O9 O 0.11437 0.54312 0.16064 1.00000
O10 O 0.88563 0.45688 0.83936 1.00000
O11 O 0.36956 0.38517 0.23716 1.00000
O12 O 0.63044 0.61483 0.76284 1.00000
O13 O 0.31808 0.53605 0.52319 1.00000
O14 O 0.68192 0.46395 0.47681 1.00000
O15 O 0.21230 0.59180 0.31556 1.00000
O16 O 0.78770 0.40820 0.68444 1.00000
O17 O 0.21514 0.98578 0.12246 1.00000
O18 O 0.78486 0.01422 0.87754 1.00000
O19 O 0.82976 0.79621 0.02890 1.00000
O20 O 0.17024 0.20379 0.97110 1.00000
O21 O 0.33057 0.72380 0.01054 1.00000
O22 O 0.66943 0.27620 0.98946 1.00000
O23 O 0.18780 0.41430 0.77796 1.00000
O24 O 0.81220 0.58570 0.22204 1.00000
