NdCuSe2ClO6
Alexandria ALEXAlex-ID: agm010905358 · Space group: P-1 (#2)
Basic Information
Formula
NdCuSe2ClO6
Alex-ID
agm010905358
Elements
5
Sites
44
Space group
P-1 (#2)
Crystal system
triclinic
Volume
733.96
ų
Cell a
7.2078
Å
Cell b
9.5860
Å
Cell c
12.2544
Å
α angle
70.51
°
β angle
72.93
°
γ angle
69.86
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NdCuSe2ClO6
Nd
4.00 · 9.1%
Cu
4.00 · 9.1%
Se
8.00 · 18.2%
Cl
4.00 · 9.1%
O
24.00 · 54.5%
Energy & Stability
Energy above hull
0.0126
eV/atom
Formation energy
-1.8327
eV/atom
Corrected total energy
-268.3061
eV
Raw total energy
-251.4512
eV
Electronic Structure
Indirect band gap
0.6267
eV
Direct band gap
0.6267
eV
DOS at Fermi level
-0.6038
Total magnetisation
4.0005
μB
Additional Information
Prototype ID
ABCD2E6_36_spg2
Decomposition
Nd2Cu(SeO3)4 CuCl2
Computed at
2024-09-23 06:20:26.508675
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: agm010905358).
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 agm010905358
data_agm010905358
_cell_length_a 7.20776
_cell_length_b 9.58603
_cell_length_c 12.25436
_cell_angle_alpha 70.51053
_cell_angle_beta 72.93460
_cell_angle_gamma 69.85723
_cell_volume 733.95650
_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 0.76779 0.38708 0.56906 1.00000
Nd2 Nd 0.23221 0.61292 0.43094 1.00000
Nd3 Nd 0.25066 0.91314 0.08471 1.00000
Nd4 Nd 0.74934 0.08686 0.91529 1.00000
Cu1 Cu 0.57587 0.61786 0.84129 1.00000
Cu2 Cu 0.92243 0.85708 0.65103 1.00000
Cu3 Cu 0.42413 0.38214 0.15871 1.00000
Cu4 Cu 0.07757 0.14292 0.34897 1.00000
Se1 Se 0.52873 0.92493 0.25446 1.00000
Se2 Se 0.91365 0.25713 0.10275 1.00000
Se3 Se 0.43542 0.73078 0.59879 1.00000
Se4 Se 0.56458 0.26922 0.40121 1.00000
Se5 Se 0.02815 0.40533 0.75020 1.00000
Se6 Se 0.47127 0.07507 0.74554 1.00000
Se7 Se 0.97185 0.59467 0.24980 1.00000
Se8 Se 0.08635 0.74287 0.89725 1.00000
Cl1 Cl 0.56360 0.64581 0.02561 1.00000
Cl2 Cl 0.10510 0.12286 0.53593 1.00000
Cl3 Cl 0.43640 0.35419 0.97439 1.00000
Cl4 Cl 0.89490 0.87714 0.46407 1.00000
O1 O 0.98009 0.14435 0.00405 1.00000
O2 O 0.63197 0.18590 0.72487 1.00000
O3 O 0.19440 0.70726 0.62207 1.00000
O4 O 0.10724 0.72092 0.23630 1.00000
O5 O 0.46376 0.35670 0.51756 1.00000
O6 O 0.62905 0.92750 0.68533 1.00000
O7 O 0.01991 0.85565 0.99595 1.00000
O8 O 0.06570 0.11568 0.19802 1.00000
O9 O 0.93430 0.88432 0.80198 1.00000
O10 O 0.31804 0.77293 0.82229 1.00000
O11 O 0.80560 0.29274 0.37793 1.00000
O12 O 0.68196 0.22707 0.17771 1.00000
O13 O 0.44185 0.43045 0.30191 1.00000
O14 O 0.13521 0.46979 0.16870 1.00000
O15 O 0.86479 0.53021 0.83130 1.00000
O16 O 0.00850 0.49712 0.60418 1.00000
O17 O 0.53624 0.64330 0.48244 1.00000
O18 O 0.54128 0.99002 0.10185 1.00000
O19 O 0.45872 0.00998 0.89815 1.00000
O20 O 0.89276 0.27908 0.76370 1.00000
O21 O 0.36803 0.81410 0.27513 1.00000
O22 O 0.37095 0.07250 0.31467 1.00000
O23 O 0.55815 0.56955 0.69809 1.00000
O24 O 0.99150 0.50288 0.39582 1.00000
