Mo4H8N2O13
Alexandria ALEXAlex-ID: agm003280366 · Space group: P-1 (#2)
Basic Information
Formula
Mo4H8N2O13
Alex-ID
agm003280366
Elements
4
Sites
54
Space group
P-1 (#2)
Crystal system
triclinic
Volume
650.73
ų
Cell a
8.6214
Å
Cell b
8.5694
Å
Cell c
10.5977
Å
α angle
104.95
°
β angle
106.83
°
γ angle
109.32
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Mo4H8N2O13
Mo
8.00 · 14.8%
H
16.00 · 29.6%
N
4.00 · 7.4%
O
26.00 · 48.1%
Energy & Stability
Energy above hull
0.0807
eV/atom
Formation energy
-1.5530
eV/atom
Corrected total energy
-383.0721
eV
Raw total energy
-336.5645
eV
Electronic Structure
Indirect band gap
3.1064
eV
Direct band gap
3.1118
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1971
μB
Additional Information
Prototype ID
A2B4C8D13_0_spg2
Decomposition
H2O MoO3 MoO2 N2
Computed at
2022-04-06 10:19:17.518222
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: agm003280366).
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 agm003280366
data_agm003280366
_cell_length_a 8.62143
_cell_length_b 8.56938
_cell_length_c 10.59768
_cell_angle_alpha 104.94584
_cell_angle_beta 106.82859
_cell_angle_gamma 109.32441
_cell_volume 650.72684
_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
Mo1 Mo 0.22463 0.54229 0.05710 1.00000
Mo2 Mo 0.77537 0.45771 0.94290 1.00000
Mo3 Mo 0.96856 0.12777 0.73725 1.00000
Mo4 Mo 0.03144 0.87223 0.26275 1.00000
Mo5 Mo 0.95530 0.51115 0.71757 1.00000
Mo6 Mo 0.04470 0.48885 0.28243 1.00000
Mo7 Mo 0.78077 0.84206 0.92821 1.00000
Mo8 Mo 0.21923 0.15794 0.07179 1.00000
H1 H 0.72186 0.15081 0.29098 1.00000
H2 H 0.27814 0.84919 0.70902 1.00000
H3 H 0.41673 0.06774 0.74925 1.00000
H4 H 0.58327 0.93226 0.25075 1.00000
H5 H 0.46018 0.90015 0.66805 1.00000
H6 H 0.53982 0.09985 0.33195 1.00000
H7 H 0.48927 0.95386 0.84046 1.00000
H8 H 0.51073 0.04614 0.15954 1.00000
H9 H 0.69555 0.55502 0.48631 1.00000
H10 H 0.30445 0.44498 0.51369 1.00000
H11 H 0.71268 0.76628 0.50711 1.00000
H12 H 0.28732 0.23372 0.49289 1.00000
H13 H 0.80335 0.66912 0.40489 1.00000
H14 H 0.19665 0.33088 0.59511 1.00000
H15 H 0.42217 0.40739 0.65118 1.00000
H16 H 0.57783 0.59261 0.34882 1.00000
N1 N 0.58904 0.05702 0.25914 1.00000
N2 N 0.41096 0.94298 0.74086 1.00000
N3 N 0.69743 0.64617 0.43765 1.00000
N4 N 0.30257 0.35383 0.56235 1.00000
O1 O 0.94626 0.02097 0.88540 1.00000
O2 O 0.05374 0.97903 0.11460 1.00000
O3 O 0.22745 0.31089 0.95543 1.00000
O4 O 0.77255 0.68911 0.04457 1.00000
O5 O 0.44335 0.66530 0.18966 1.00000
O6 O 0.55665 0.33470 0.81034 1.00000
O7 O 0.07563 0.66939 0.66483 1.00000
O8 O 0.92437 0.33061 0.33517 1.00000
O9 O 0.90946 0.35186 0.86308 1.00000
O10 O 0.09054 0.64814 0.13692 1.00000
O11 O 0.89731 0.64344 0.85941 1.00000
O12 O 0.10269 0.35656 0.14059 1.00000
O13 O 0.08559 0.02419 0.67158 1.00000
O14 O 0.91441 0.97581 0.32842 1.00000
O15 O 0.31491 0.03337 0.99413 1.00000
O16 O 0.68509 0.96663 0.00587 1.00000
O17 O 0.03641 0.32140 0.67219 1.00000
O18 O 0.96359 0.67860 0.32781 1.00000
O19 O 0.74306 0.99041 0.61805 1.00000
O20 O 0.25694 0.00959 0.38195 1.00000
O21 O 0.73960 0.40012 0.57693 1.00000
O22 O 0.26040 0.59988 0.42307 1.00000
O23 O 0.22468 0.62462 0.92014 1.00000
O24 O 0.77532 0.37538 0.07986 1.00000
O25 O 0.39202 0.29152 0.24171 1.00000
O26 O 0.60798 0.70848 0.75829 1.00000
