NaMgP2H10NO10
Alexandria ALEXAlex-ID: agm006316612 · Space group: Cc (#9)
Basic Information
Formula
NaMgP2H10NO10
Alex-ID
agm006316612
Elements
6
Sites
50
Space group
Cc (#9)
Crystal system
monoclinic
Volume
446.87
ų
Cell a
9.6564
Å
Cell b
9.6564
Å
Cell c
5.5729
Å
α angle
82.53
°
β angle
97.47
°
γ angle
62.64
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaMgP2H10NO10
Na
2.00 · 4.0%
Mg
2.00 · 4.0%
P
4.00 · 8.0%
H
20.00 · 40.0%
N
2.00 · 4.0%
O
20.00 · 40.0%
Energy & Stability
Energy above hull
0.0175
eV/atom
Formation energy
-1.8722
eV/atom
Corrected total energy
-300.9415
eV
Raw total energy
-286.8957
eV
Electronic Structure
Indirect band gap
4.7476
eV
Direct band gap
4.7703
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0002
μB
Additional Information
Prototype ID
ABCD2E10F10_1_spg9
Decomposition
PH9(NO2)2 NaP(HO2)2 NaMg2P2HO8 H2O
Computed at
2025-02-07 03:36:15
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: agm006316612).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006316612
data_agm006316612
_cell_length_a 9.65640
_cell_length_b 9.65640
_cell_length_c 5.57293
_cell_angle_alpha 82.53028
_cell_angle_beta 97.46972
_cell_angle_gamma 62.64197
_cell_volume 446.86612
_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
Na1 Na 0.22417 0.89842 0.35125 1.00000
Na2 Na 0.10158 0.77583 0.85125 1.00000
Mg1 Mg 0.45180 0.06080 0.12694 1.00000
Mg2 Mg 0.93920 0.54820 0.62694 1.00000
P1 P 0.72282 0.70866 0.04182 1.00000
P2 P 0.85536 0.88606 0.26256 1.00000
P3 P 0.29134 0.27718 0.54182 1.00000
P4 P 0.11394 0.14464 0.76256 1.00000
H1 H 0.90330 0.14336 0.18740 1.00000
H2 H 0.85664 0.09670 0.68740 1.00000
H3 H 0.88799 0.31036 0.00971 1.00000
H4 H 0.89640 0.29749 0.31785 1.00000
H5 H 0.68964 0.11201 0.50971 1.00000
H6 H 0.73049 0.32054 0.13443 1.00000
H7 H 0.70251 0.10360 0.81785 1.00000
H8 H 0.67946 0.26951 0.63443 1.00000
H9 H 0.47781 0.34414 0.21931 1.00000
H10 H 0.65586 0.52219 0.71931 1.00000
H11 H 0.62361 0.52470 0.44363 1.00000
H12 H 0.47530 0.37639 0.94363 1.00000
H13 H 0.41360 0.60847 0.08083 1.00000
H14 H 0.58262 0.78091 0.43067 1.00000
H15 H 0.39153 0.58640 0.58083 1.00000
H16 H 0.11284 0.48949 0.12111 1.00000
H17 H 0.41250 0.77339 0.01230 1.00000
H18 H 0.21909 0.41738 0.93067 1.00000
H19 H 0.51051 0.88716 0.62111 1.00000
H20 H 0.22661 0.58750 0.51230 1.00000
N1 N 0.85483 0.26866 0.16273 1.00000
N2 N 0.73134 0.14517 0.66273 1.00000
O1 O 0.68417 0.02588 0.22175 1.00000
O2 O 0.97412 0.31583 0.72175 1.00000
O3 O 0.22533 0.08598 0.01767 1.00000
O4 O 0.51478 0.39856 0.09859 1.00000
O5 O 0.39567 0.23211 0.35062 1.00000
O6 O 0.84707 0.77900 0.05778 1.00000
O7 O 0.74866 0.61491 0.30490 1.00000
O8 O 0.91402 0.77467 0.51767 1.00000
O9 O 0.96857 0.94318 0.18247 1.00000
O10 O 0.60144 0.48522 0.59859 1.00000
O11 O 0.76789 0.60433 0.85062 1.00000
O12 O 0.22100 0.15293 0.55778 1.00000
O13 O 0.38509 0.25134 0.80490 1.00000
O14 O 0.05682 0.03143 0.68247 1.00000
O15 O 0.35315 0.72350 0.08135 1.00000
O16 O 0.14636 0.44697 0.45418 1.00000
O17 O 0.49138 0.88156 0.44352 1.00000
O18 O 0.27650 0.64685 0.58135 1.00000
O19 O 0.55303 0.85364 0.95418 1.00000
O20 O 0.11844 0.50862 0.94352 1.00000
