NdH3CSO7
Alexandria ALEXAlex-ID: agm005239097 · Space group: P4_1 (#76)
Basic Information
Formula
NdH3CSO7
Alex-ID
agm005239097
Elements
5
Sites
52
Space group
P4_1 (#76)
Crystal system
tetragonal
Volume
589.92
ų
Cell a
7.0482
Å
Cell b
7.0482
Å
Cell c
11.8748
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NdH3CSO7
Nd
4.00 · 7.7%
H
12.00 · 23.1%
C
4.00 · 7.7%
S
4.00 · 7.7%
O
28.00 · 53.8%
Energy & Stability
Energy above hull
0.0402
eV/atom
Formation energy
-2.1111
eV/atom
Corrected total energy
-359.9775
eV
Raw total energy
-337.6595
eV
Electronic Structure
Indirect band gap
4.6572
eV
Direct band gap
4.6772
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD3E7_51_spg78
Decomposition
NdHCO4 CO2 Nd2(SO4)3 H2O CS14
Computed at
2024-10-04 23:12:02
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: agm005239097).
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 agm005239097
data_agm005239097
_cell_length_a 7.04825
_cell_length_b 7.04825
_cell_length_c 11.87484
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 589.91556
_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 0.87551 0.61825 0.72284 1.00000
Nd2 Nd 0.12449 0.38175 0.22284 1.00000
Nd3 Nd 0.61825 0.12449 0.47284 1.00000
Nd4 Nd 0.38175 0.87551 0.97284 1.00000
H1 H 0.37075 0.53856 0.68143 1.00000
H2 H 0.62925 0.46144 0.18143 1.00000
H3 H 0.53856 0.62925 0.43143 1.00000
H4 H 0.46144 0.37075 0.93143 1.00000
H5 H 0.04598 0.89441 0.54441 1.00000
H6 H 0.95402 0.10559 0.04441 1.00000
H7 H 0.89441 0.95402 0.29441 1.00000
H8 H 0.10559 0.04598 0.79441 1.00000
H9 H 0.10169 0.68679 0.50373 1.00000
H10 H 0.89831 0.31321 0.00373 1.00000
H11 H 0.68679 0.89831 0.25373 1.00000
H12 H 0.31321 0.10169 0.75373 1.00000
C1 C 0.37373 0.62252 0.75969 1.00000
C2 C 0.62627 0.37748 0.25969 1.00000
C3 C 0.62252 0.62627 0.50969 1.00000
C4 C 0.37748 0.37373 0.00969 1.00000
S1 S 0.72247 0.11359 0.77840 1.00000
S2 S 0.27753 0.88641 0.27840 1.00000
S3 S 0.11359 0.27753 0.52840 1.00000
S4 S 0.88641 0.72247 0.02840 1.00000
O1 O 0.87277 0.96339 0.76495 1.00000
O2 O 0.12723 0.03661 0.26495 1.00000
O3 O 0.96339 0.12723 0.51495 1.00000
O4 O 0.03661 0.87277 0.01495 1.00000
O5 O 0.60904 0.07421 0.88034 1.00000
O6 O 0.39096 0.92579 0.38034 1.00000
O7 O 0.07421 0.39096 0.63034 1.00000
O8 O 0.92579 0.60904 0.13034 1.00000
O9 O 0.59605 0.11369 0.67850 1.00000
O10 O 0.40395 0.88631 0.17850 1.00000
O11 O 0.11369 0.40395 0.42850 1.00000
O12 O 0.88631 0.59605 0.92850 1.00000
O13 O 0.81452 0.29981 0.79313 1.00000
O14 O 0.18548 0.70019 0.29313 1.00000
O15 O 0.29981 0.18548 0.54313 1.00000
O16 O 0.70019 0.81452 0.04313 1.00000
O17 O 0.21788 0.66564 0.80674 1.00000
O18 O 0.78212 0.33436 0.30674 1.00000
O19 O 0.66564 0.78212 0.55674 1.00000
O20 O 0.33436 0.21788 0.05674 1.00000
O21 O 0.53356 0.67109 0.80194 1.00000
O22 O 0.46644 0.32885 0.30194 1.00000
O23 O 0.67109 0.46644 0.55194 1.00000
O24 O 0.32885 0.53356 0.05194 1.00000
O25 O 0.07353 0.76377 0.57040 1.00000
O26 O 0.92647 0.23623 0.07040 1.00000
O27 O 0.76377 0.92647 0.32040 1.00000
O28 O 0.23623 0.07353 0.82040 1.00000
