Cs3NdCl6
Alexandria ALEXAlex-ID: agm005281240 · Space group: Pbcm (#57)
Basic Information
Formula
Cs3NdCl6
Alex-ID
agm005281240
Elements
3
Sites
80
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
3,114.06
ų
Cell a
8.4519
Å
Cell b
13.6964
Å
Cell c
26.9009
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs3NdCl6
Cs
24.00 · 30.0%
Nd
8.00 · 10.0%
Cl
48.00 · 60.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.5154
eV/atom
Corrected total energy
-320.1471
eV
Raw total energy
-320.1471
eV
Electronic Structure
Indirect band gap
4.9966
eV
Direct band gap
4.9966
eV
DOS at Fermi level
0.0000
Total magnetisation
0.6258
μB
Additional Information
Prototype ID
AB3C6_16_spg57
Decomposition
Cs3NdCl6
Computed at
2023-04-28 16:36:21.827022
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: agm005281240).
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 agm005281240
data_agm005281240
_cell_length_a 8.45190
_cell_length_b 13.69637
_cell_length_c 26.90091
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 3114.05633
_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 0.18224 0.75293 0.83576 1.00000
Cs2 Cs 0.23891 0.07932 0.55273 1.00000
Cs3 Cs 0.76109 0.92068 0.05273 1.00000
Cs4 Cs 0.81776 0.25293 0.66424 1.00000
Cs5 Cs 0.76109 0.57932 0.94727 1.00000
Cs6 Cs 0.76109 0.92068 0.44727 1.00000
Cs7 Cs 0.31321 0.40793 0.65322 1.00000
Cs8 Cs 0.68679 0.90793 0.65322 1.00000
Cs9 Cs 0.23891 0.42068 0.44727 1.00000
Cs10 Cs 0.81776 0.24707 0.33576 1.00000
Cs11 Cs 0.23891 0.42068 0.05273 1.00000
Cs12 Cs 0.68679 0.59207 0.15322 1.00000
Cs13 Cs 0.68679 0.90793 0.84678 1.00000
Cs14 Cs 0.31321 0.40793 0.84678 1.00000
Cs15 Cs 0.31321 0.09207 0.15322 1.00000
Cs16 Cs 0.31321 0.09207 0.34678 1.00000
Cs17 Cs 0.18224 0.74707 0.33576 1.00000
Cs18 Cs 0.68679 0.59207 0.34678 1.00000
Cs19 Cs 0.76109 0.57932 0.55273 1.00000
Cs20 Cs 0.81776 0.25293 0.83576 1.00000
Cs21 Cs 0.81776 0.24707 0.16424 1.00000
Cs22 Cs 0.23891 0.07932 0.94727 1.00000
Cs23 Cs 0.18224 0.75293 0.66424 1.00000
Cs24 Cs 0.18224 0.74707 0.16424 1.00000
Nd1 Nd 0.26269 0.08221 0.75000 1.00000
Nd2 Nd 0.73731 0.58221 0.75000 1.00000
Nd3 Nd 0.79614 0.25000 0.00000 1.00000
Nd4 Nd 0.20386 0.75000 0.00000 1.00000
Nd5 Nd 0.73731 0.91779 0.25000 1.00000
Nd6 Nd 0.26269 0.41779 0.25000 1.00000
Nd7 Nd 0.79614 0.25000 0.50000 1.00000
Nd8 Nd 0.20386 0.75000 0.50000 1.00000
Cl1 Cl 0.45627 0.36855 0.32840 1.00000
Cl2 Cl 0.03997 0.31625 0.93998 1.00000
Cl3 Cl 0.42188 0.84103 0.55975 1.00000
Cl4 Cl 0.79727 0.41642 0.44371 1.00000
Cl5 Cl 0.79727 0.08358 0.55629 1.00000
Cl6 Cl 0.20273 0.58358 0.94371 1.00000
Cl7 Cl 0.57812 0.34103 0.94025 1.00000
Cl8 Cl 0.45627 0.13145 0.82840 1.00000
Cl9 Cl 0.42188 0.65897 0.05975 1.00000
Cl10 Cl 0.95456 0.52529 0.82121 1.00000
Cl11 Cl 0.60317 0.39779 0.75000 1.00000
Cl12 Cl 0.03997 0.31625 0.56002 1.00000
Cl13 Cl 0.03997 0.18375 0.06002 1.00000
Cl14 Cl 0.20273 0.58358 0.55629 1.00000
Cl15 Cl 0.03997 0.18375 0.43998 1.00000
Cl16 Cl 0.57812 0.15897 0.05975 1.00000
Cl17 Cl 0.54373 0.63145 0.82840 1.00000
Cl18 Cl 0.54373 0.86855 0.32840 1.00000
Cl19 Cl 0.57812 0.34103 0.55975 1.00000
Cl20 Cl 0.13153 0.26711 0.75000 1.00000
Cl21 Cl 0.96003 0.68375 0.06002 1.00000
Cl22 Cl 0.42188 0.65897 0.44025 1.00000
Cl23 Cl 0.79727 0.08358 0.94371 1.00000
Cl24 Cl 0.60317 0.10221 0.25000 1.00000
Cl25 Cl 0.04544 0.02529 0.67879 1.00000
Cl26 Cl 0.57812 0.15897 0.44025 1.00000
Cl27 Cl 0.96003 0.68375 0.43998 1.00000
Cl28 Cl 0.95456 0.97471 0.32121 1.00000
Cl29 Cl 0.20273 0.91642 0.05629 1.00000
Cl30 Cl 0.04544 0.47471 0.17879 1.00000
Cl31 Cl 0.39683 0.89779 0.75000 1.00000
Cl32 Cl 0.96003 0.81625 0.93998 1.00000
Cl33 Cl 0.45627 0.36855 0.17160 1.00000
Cl34 Cl 0.13153 0.23289 0.25000 1.00000
Cl35 Cl 0.96003 0.81625 0.56002 1.00000
Cl36 Cl 0.04544 0.47471 0.32121 1.00000
Cl37 Cl 0.95456 0.52529 0.67879 1.00000
Cl38 Cl 0.79727 0.41642 0.05629 1.00000
Cl39 Cl 0.86847 0.73289 0.25000 1.00000
Cl40 Cl 0.45627 0.13145 0.67160 1.00000
Cl41 Cl 0.86847 0.76711 0.75000 1.00000
Cl42 Cl 0.20273 0.91642 0.44371 1.00000
Cl43 Cl 0.54373 0.86855 0.17160 1.00000
Cl44 Cl 0.04544 0.02529 0.82121 1.00000
Cl45 Cl 0.42188 0.84103 0.94025 1.00000
Cl46 Cl 0.39683 0.60221 0.25000 1.00000
Cl47 Cl 0.95456 0.97471 0.17879 1.00000
Cl48 Cl 0.54373 0.63145 0.67160 1.00000
