Nd2Mo3H2Se2O17
Alexandria ALEXAlex-ID: agm006276830 · Space group: P2_1/m (#11)
Basic Information
Formula
Nd2Mo3H2Se2O17
Alex-ID
agm006276830
Elements
5
Sites
52
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
748.29
ų
Cell a
7.0025
Å
Cell b
7.4040
Å
Cell c
14.6270
Å
α angle
90.00
°
β angle
99.35
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nd2Mo3H2Se2O17
Nd
4.00 · 7.7%
Mo
6.00 · 11.5%
H
4.00 · 7.7%
Se
4.00 · 7.7%
O
34.00 · 65.4%
Energy & Stability
Energy above hull
0.0020
eV/atom
Formation energy
-2.2019
eV/atom
Corrected total energy
-394.0751
eV
Raw total energy
-349.0112
eV
Electronic Structure
Indirect band gap
1.7786
eV
Direct band gap
1.8468
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B2C2D3E17_0_spg11
Decomposition
Nd2Mo(SeO4)3 MoO3 Nd2(MoO4)3 H2O
Computed at
2024-12-27 21:27:15
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: agm006276830).
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 agm006276830
data_agm006276830
_cell_length_a 7.00248
_cell_length_b 7.40404
_cell_length_c 14.62695
_cell_angle_alpha 90.00000
_cell_angle_beta 99.34847
_cell_angle_gamma 90.00000
_cell_volume 748.28739
_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
Nd1 Nd 0.87485 0.75000 0.46094 1.00000
Nd2 Nd 0.12515 0.25000 0.53906 1.00000
Nd3 Nd 0.24854 0.75000 0.87933 1.00000
Nd4 Nd 0.75146 0.25000 0.12067 1.00000
Mo1 Mo 0.71228 0.99607 0.86089 1.00000
Mo2 Mo 0.28772 0.49607 0.13911 1.00000
Mo3 Mo 0.28772 0.00393 0.13911 1.00000
Mo4 Mo 0.71228 0.50393 0.86089 1.00000
Mo5 Mo 0.64204 0.25000 0.67062 1.00000
Mo6 Mo 0.35796 0.75000 0.32938 1.00000
H1 H 0.73755 0.64455 0.64818 1.00000
H2 H 0.26245 0.14455 0.35182 1.00000
H3 H 0.26245 0.35545 0.35182 1.00000
H4 H 0.73755 0.85545 0.64818 1.00000
Se1 Se 0.28657 0.75000 0.61620 1.00000
Se2 Se 0.71343 0.25000 0.38380 1.00000
Se3 Se 0.26013 0.25000 0.80906 1.00000
Se4 Se 0.73987 0.75000 0.19094 1.00000
O1 O 0.14866 0.92429 0.55700 1.00000
O2 O 0.85134 0.42429 0.44300 1.00000
O3 O 0.85134 0.07571 0.44300 1.00000
O4 O 0.14866 0.57571 0.55700 1.00000
O5 O 0.21276 0.75000 0.72146 1.00000
O6 O 0.78724 0.25000 0.27854 1.00000
O7 O 0.31679 0.25000 0.69974 1.00000
O8 O 0.68321 0.75000 0.30026 1.00000
O9 O 0.39225 0.06219 0.85643 1.00000
O10 O 0.60775 0.56219 0.14357 1.00000
O11 O 0.60775 0.93781 0.14357 1.00000
O12 O 0.39225 0.43781 0.85643 1.00000
O13 O 0.60264 0.75000 0.86590 1.00000
O14 O 0.39736 0.25000 0.13410 1.00000
O15 O 0.73338 0.06115 0.97841 1.00000
O16 O 0.26662 0.56115 0.02159 1.00000
O17 O 0.26662 0.93885 0.02159 1.00000
O18 O 0.73338 0.43885 0.97841 1.00000
O19 O 0.95162 0.92933 0.85553 1.00000
O20 O 0.04838 0.42933 0.14447 1.00000
O21 O 0.04838 0.07067 0.14447 1.00000
O22 O 0.95162 0.57067 0.85553 1.00000
O23 O 0.63267 0.00659 0.71568 1.00000
O24 O 0.36733 0.50659 0.28432 1.00000
O25 O 0.36733 0.99341 0.28432 1.00000
O26 O 0.63267 0.49341 0.71568 1.00000
O27 O 0.73357 0.25000 0.82369 1.00000
O28 O 0.26643 0.75000 0.17631 1.00000
O29 O 0.87851 0.25000 0.64157 1.00000
O30 O 0.12149 0.75000 0.35843 1.00000
O31 O 0.49277 0.25000 0.56048 1.00000
O32 O 0.50723 0.75000 0.43952 1.00000
O33 O 0.77977 0.75000 0.61434 1.00000
O34 O 0.22023 0.25000 0.38566 1.00000
