NdH18(ClO3)3
Alexandria ALEXAlex-ID: agm006732112 · Space group: Pmmn (#59)
Basic Information
Formula
NdH18(ClO3)3
Alex-ID
agm006732112
Elements
4
Sites
62
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
700.94
ų
Cell a
7.6281
Å
Cell b
8.4669
Å
Cell c
10.8527
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NdH18(ClO3)3
Nd
2.00 · 3.2%
H
36.00 · 58.1%
Cl
6.00 · 9.7%
O
18.00 · 29.0%
Energy & Stability
Energy above hull
0.0134
eV/atom
Formation energy
-1.5433
eV/atom
Corrected total energy
-318.6289
eV
Raw total energy
-305.9876
eV
Electronic Structure
Indirect band gap
5.1483
eV
Direct band gap
5.1483
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2776
μB
Additional Information
Prototype ID
AB3C9D18_1_spg59
Decomposition
NdCl3 H2O
Computed at
2025-01-26 00:39:15
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: agm006732112).
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 agm006732112
data_agm006732112
_cell_length_a 7.62812
_cell_length_b 8.46692
_cell_length_c 10.85270
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 700.93979
_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 0.00000 0.68056 0.00000 1.00000
Nd2 Nd 0.50000 0.31944 0.50000 1.00000
H1 H 0.30956 0.48876 0.89843 1.00000
H2 H 0.80956 0.51124 0.60157 1.00000
H3 H 0.69044 0.48876 0.10157 1.00000
H4 H 0.19044 0.51124 0.39843 1.00000
H5 H 0.19044 0.51124 0.60157 1.00000
H6 H 0.69044 0.48876 0.89843 1.00000
H7 H 0.80956 0.51124 0.39843 1.00000
H8 H 0.30956 0.48876 0.10157 1.00000
H9 H 0.31147 0.64716 0.82160 1.00000
H10 H 0.81147 0.35284 0.67840 1.00000
H11 H 0.68853 0.64716 0.17840 1.00000
H12 H 0.18853 0.35284 0.32160 1.00000
H13 H 0.18853 0.35284 0.67840 1.00000
H14 H 0.68853 0.64716 0.82160 1.00000
H15 H 0.81147 0.35284 0.32160 1.00000
H16 H 0.31147 0.64716 0.17840 1.00000
H17 H 0.00000 0.30405 0.07298 1.00000
H18 H 0.50000 0.69595 0.42702 1.00000
H19 H 0.00000 0.30405 0.92702 1.00000
H20 H 0.50000 0.69595 0.57298 1.00000
H21 H 0.69008 0.89419 0.07241 1.00000
H22 H 0.19008 0.10581 0.42759 1.00000
H23 H 0.30992 0.89419 0.92759 1.00000
H24 H 0.80992 0.10581 0.57241 1.00000
H25 H 0.80992 0.10581 0.42759 1.00000
H26 H 0.30992 0.89419 0.07241 1.00000
H27 H 0.19008 0.10581 0.57241 1.00000
H28 H 0.69008 0.89419 0.92759 1.00000
H29 H 0.00000 0.93435 0.77891 1.00000
H30 H 0.50000 0.06565 0.72109 1.00000
H31 H 0.00000 0.93435 0.22109 1.00000
H32 H 0.50000 0.06565 0.27891 1.00000
H33 H 0.00000 0.76982 0.71052 1.00000
H34 H 0.50000 0.23018 0.78948 1.00000
H35 H 0.00000 0.76982 0.28948 1.00000
H36 H 0.50000 0.23018 0.21052 1.00000
Cl1 Cl 0.50000 0.82480 0.76867 1.00000
Cl2 Cl 0.00000 0.17520 0.73133 1.00000
Cl3 Cl 0.50000 0.82480 0.23133 1.00000
Cl4 Cl 0.00000 0.17520 0.26867 1.00000
Cl5 Cl 0.00000 0.66259 0.50000 1.00000
Cl6 Cl 0.50000 0.33741 0.00000 1.00000
O1 O 0.23306 0.57333 0.86606 1.00000
O2 O 0.73306 0.42667 0.63394 1.00000
O3 O 0.76694 0.57333 0.13394 1.00000
O4 O 0.26694 0.42667 0.36606 1.00000
O5 O 0.26694 0.42667 0.63394 1.00000
O6 O 0.76694 0.57333 0.86606 1.00000
O7 O 0.73306 0.42667 0.36606 1.00000
O8 O 0.23306 0.57333 0.13394 1.00000
O9 O 0.00000 0.37297 0.00000 1.00000
O10 O 0.50000 0.62703 0.50000 1.00000
O11 O 0.76820 0.89624 0.00000 1.00000
O12 O 0.26820 0.10376 0.50000 1.00000
O13 O 0.23180 0.89624 0.00000 1.00000
O14 O 0.73180 0.10376 0.50000 1.00000
O15 O 0.00000 0.81836 0.79269 1.00000
O16 O 0.50000 0.18164 0.70731 1.00000
O17 O 0.00000 0.81836 0.20731 1.00000
O18 O 0.50000 0.18164 0.29269 1.00000
