CsNd3(Cl3O)2
Alexandria ALEXAlex-ID: agm071538060 · Space group: P4_332 (#212)
Basic Information
Formula
CsNd3(Cl3O)2
Alex-ID
agm071538060
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,726.62
ų
Cell a
11.9968
Å
Cell b
11.9968
Å
Cell c
11.9968
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsNd3(Cl3O)2
Cs
4.00 · 8.3%
Nd
12.00 · 25.0%
Cl
24.00 · 50.0%
O
8.00 · 16.7%
Energy & Stability
Energy above hull
0.0995
eV/atom
Formation energy
-2.9507
eV/atom
Corrected total energy
-272.0840
eV
Raw total energy
-266.4657
eV
Electronic Structure
Indirect band gap
4.7880
eV
Direct band gap
4.8196
eV
DOS at Fermi level
0.0000
Total magnetisation
0.5841
μB
Additional Information
Prototype ID
AB2C3D6_653_spg212
Decomposition
CsNd2Cl7 Cs2NdCl5 NdClO
Computed at
2024-09-12 18:48:05.150137
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: agm071538060).
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 agm071538060
data_agm071538060
_cell_length_a 11.99681
_cell_length_b 11.99681
_cell_length_c 11.99681
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1726.62309
_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
Cs1 Cs 0.62500 0.62500 0.62500 1.00000
Cs2 Cs 0.87500 0.37500 0.12500 1.00000
Cs3 Cs 0.37500 0.12500 0.87500 1.00000
Cs4 Cs 0.12500 0.87500 0.37500 1.00000
Nd1 Nd 0.62500 0.92575 0.32425 1.00000
Nd2 Nd 0.87500 0.07425 0.82425 1.00000
Nd3 Nd 0.37500 0.42575 0.17575 1.00000
Nd4 Nd 0.12500 0.57425 0.67575 1.00000
Nd5 Nd 0.32425 0.62500 0.92575 1.00000
Nd6 Nd 0.82425 0.87500 0.07425 1.00000
Nd7 Nd 0.17575 0.37500 0.42575 1.00000
Nd8 Nd 0.67575 0.12500 0.57425 1.00000
Nd9 Nd 0.92575 0.32425 0.62500 1.00000
Nd10 Nd 0.07425 0.82425 0.87500 1.00000
Nd11 Nd 0.42575 0.17575 0.37500 1.00000
Nd12 Nd 0.57425 0.67575 0.12500 1.00000
Cl1 Cl 0.60763 0.45776 0.20463 1.00000
Cl2 Cl 0.89237 0.54224 0.70463 1.00000
Cl3 Cl 0.39237 0.95776 0.29537 1.00000
Cl4 Cl 0.10763 0.04224 0.79537 1.00000
Cl5 Cl 0.20463 0.60763 0.45776 1.00000
Cl6 Cl 0.70463 0.89237 0.54224 1.00000
Cl7 Cl 0.29537 0.39237 0.95776 1.00000
Cl8 Cl 0.79537 0.10763 0.04224 1.00000
Cl9 Cl 0.45776 0.20463 0.60763 1.00000
Cl10 Cl 0.54224 0.70463 0.89237 1.00000
Cl11 Cl 0.95776 0.29537 0.39237 1.00000
Cl12 Cl 0.04224 0.79537 0.10763 1.00000
Cl13 Cl 0.70776 0.35763 0.54537 1.00000
Cl14 Cl 0.79224 0.64237 0.04537 1.00000
Cl15 Cl 0.20776 0.14237 0.45463 1.00000
Cl16 Cl 0.29224 0.85763 0.95463 1.00000
Cl17 Cl 0.85763 0.95463 0.29224 1.00000
Cl18 Cl 0.14237 0.45463 0.20776 1.00000
Cl19 Cl 0.64237 0.04537 0.79224 1.00000
Cl20 Cl 0.35763 0.54537 0.70776 1.00000
Cl21 Cl 0.45463 0.20776 0.14237 1.00000
Cl22 Cl 0.95463 0.29224 0.85763 1.00000
Cl23 Cl 0.54537 0.70776 0.35763 1.00000
Cl24 Cl 0.04537 0.79224 0.64237 1.00000
O1 O 0.90058 0.90058 0.90058 1.00000
O2 O 0.59942 0.09942 0.40058 1.00000
O3 O 0.09942 0.40058 0.59942 1.00000
O4 O 0.40058 0.59942 0.09942 1.00000
O5 O 0.15058 0.65058 0.84942 1.00000
O6 O 0.34942 0.34942 0.34942 1.00000
O7 O 0.65058 0.84942 0.15058 1.00000
O8 O 0.84942 0.15058 0.65058 1.00000
