MgP6(HN3)4
Alexandria ALEXAlex-ID: agm005244510 · Space group: Cmce (#64)
Basic Information
Formula
MgP6(HN3)4
Alex-ID
agm005244510
Elements
4
Sites
46
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
449.33
ų
Cell a
4.8766
Å
Cell b
4.8956
Å
Cell c
21.7045
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.87
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
MgP6(HN3)4
Mg
2.00 · 4.3%
P
12.00 · 26.1%
H
8.00 · 17.4%
N
24.00 · 52.2%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.7124
eV/atom
Corrected total energy
-317.6548
eV
Raw total energy
-317.6548
eV
Electronic Structure
Indirect band gap
4.1286
eV
Direct band gap
4.1321
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB4C6D12_17_spg64
Decomposition
MgP6(HN3)4
Computed at
2024-10-05 00:52:01
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: agm005244510).
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 agm005244510
data_agm005244510
_cell_length_a 4.87663
_cell_length_b 4.89561
_cell_length_c 21.70449
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 119.87185
_cell_volume 449.33005
_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 0.50000 0.00000 0.50000 1.00000
Mg2 Mg 0.00000 0.00000 0.00000 1.00000
P1 P 0.83081 0.67073 0.41284 1.00000
P2 P 0.83992 0.67073 0.58716 1.00000
P3 P 0.33992 0.67073 0.91284 1.00000
P4 P 0.33081 0.67073 0.08716 1.00000
P5 P 0.16919 0.32927 0.58716 1.00000
P6 P 0.16008 0.32927 0.41284 1.00000
P7 P 0.66008 0.32927 0.08716 1.00000
P8 P 0.66919 0.32927 0.91284 1.00000
P9 P 0.90772 0.00000 0.28891 1.00000
P10 P 0.09228 0.00000 0.71109 1.00000
P11 P 0.59228 0.00000 0.78891 1.00000
P12 P 0.40772 0.00000 0.21109 1.00000
H1 H 0.25102 0.52019 0.31279 1.00000
H2 H 0.26917 0.52019 0.68721 1.00000
H3 H 0.76917 0.52019 0.81279 1.00000
H4 H 0.75102 0.52019 0.18721 1.00000
H5 H 0.74898 0.47981 0.68721 1.00000
H6 H 0.73083 0.47981 0.31279 1.00000
H7 H 0.23083 0.47981 0.18721 1.00000
H8 H 0.24898 0.47981 0.81279 1.00000
N1 N 0.13197 0.30493 0.33442 1.00000
N2 N 0.17296 0.30493 0.66558 1.00000
N3 N 0.67296 0.30493 0.83442 1.00000
N4 N 0.63197 0.30493 0.16558 1.00000
N5 N 0.86803 0.69507 0.66558 1.00000
N6 N 0.82704 0.69507 0.33442 1.00000
N7 N 0.32704 0.69507 0.16558 1.00000
N8 N 0.36803 0.69507 0.83442 1.00000
N9 N 0.12954 0.63029 0.43409 1.00000
N10 N 0.50074 0.63029 0.56591 1.00000
N11 N 0.00074 0.63029 0.93409 1.00000
N12 N 0.62954 0.63029 0.06591 1.00000
N13 N 0.87046 0.36971 0.56591 1.00000
N14 N 0.49926 0.36971 0.43409 1.00000
N15 N 0.99926 0.36971 0.06591 1.00000
N16 N 0.37046 0.36971 0.93409 1.00000
N17 N 0.58268 0.00000 0.27346 1.00000
N18 N 0.41732 0.00000 0.72654 1.00000
N19 N 0.91732 0.00000 0.77346 1.00000
N20 N 0.08268 0.00000 0.22654 1.00000
N21 N 0.87004 0.00000 0.43742 1.00000
N22 N 0.12996 0.00000 0.56258 1.00000
N23 N 0.62996 0.00000 0.93742 1.00000
N24 N 0.37004 0.00000 0.06258 1.00000
