Nd5Sb4(ClO4)3
Alexandria ALEXAlex-ID: agm016949481 · Space group: P2/c (#13)
Basic Information
Formula
Nd5Sb4(ClO4)3
Alex-ID
agm016949481
Elements
4
Sites
48
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
866.45
ų
Cell a
5.6352
Å
Cell b
10.5848
Å
Cell c
17.2051
Å
α angle
57.60
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nd5Sb4(ClO4)3
Nd
10.00 · 20.8%
Sb
8.00 · 16.7%
Cl
6.00 · 12.5%
O
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0029
eV/atom
Formation energy
-2.8687
eV/atom
Corrected total energy
-344.9185
eV
Raw total energy
-328.0635
eV
Electronic Structure
Indirect band gap
3.2456
eV
Direct band gap
3.2603
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B4C5D12_2_spg13
Decomposition
Sb4Cl2O5 Nd3Sb5O12 NdClO
Computed at
2024-09-05 09:04:27.991806
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: agm016949481).
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 agm016949481
data_agm016949481
_cell_length_a 5.63517
_cell_length_b 10.58480
_cell_length_c 17.20509
_cell_angle_alpha 57.59759
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 866.45475
_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 0.76628 0.00246 0.91507 1.00000
Nd2 Nd 0.74408 0.68822 0.51897 1.00000
Nd3 Nd 0.23372 0.00246 0.41507 1.00000
Nd4 Nd 0.71033 0.00000 0.25000 1.00000
Nd5 Nd 0.74408 0.31178 0.98103 1.00000
Nd6 Nd 0.25592 0.31178 0.48103 1.00000
Nd7 Nd 0.23372 0.99754 0.08493 1.00000
Nd8 Nd 0.28967 0.00000 0.75000 1.00000
Nd9 Nd 0.76628 0.99754 0.58493 1.00000
Nd10 Nd 0.25592 0.68822 0.01897 1.00000
Sb1 Sb 0.25816 0.28135 0.14260 1.00000
Sb2 Sb 0.74184 0.28135 0.64260 1.00000
Sb3 Sb 0.75905 0.72984 0.15707 1.00000
Sb4 Sb 0.74184 0.71865 0.85740 1.00000
Sb5 Sb 0.24095 0.72984 0.65707 1.00000
Sb6 Sb 0.24095 0.27016 0.84293 1.00000
Sb7 Sb 0.75905 0.27016 0.34293 1.00000
Sb8 Sb 0.25816 0.71865 0.35740 1.00000
Cl1 Cl 0.74641 0.49441 0.42625 1.00000
Cl2 Cl 0.74641 0.50559 0.07375 1.00000
Cl3 Cl 0.76117 0.50000 0.75000 1.00000
Cl4 Cl 0.23883 0.50000 0.25000 1.00000
Cl5 Cl 0.25359 0.49441 0.92625 1.00000
Cl6 Cl 0.25359 0.50559 0.57375 1.00000
O1 O 0.49771 0.16512 0.93931 1.00000
O2 O 0.99996 0.17911 0.44935 1.00000
O3 O 0.00004 0.17911 0.94935 1.00000
O4 O 0.50229 0.16512 0.43931 1.00000
O5 O 0.62320 0.86405 0.73351 1.00000
O6 O 0.13621 0.89696 0.66778 1.00000
O7 O 0.99219 0.82131 0.37827 1.00000
O8 O 0.00781 0.82131 0.87827 1.00000
O9 O 0.00004 0.82089 0.55065 1.00000
O10 O 0.86379 0.89696 0.16778 1.00000
O11 O 0.37680 0.13595 0.26649 1.00000
O12 O 0.00781 0.17869 0.62173 1.00000
O13 O 0.99219 0.17869 0.12173 1.00000
O14 O 0.99996 0.82089 0.05065 1.00000
O15 O 0.51548 0.81820 0.90009 1.00000
O16 O 0.49771 0.83488 0.56069 1.00000
O17 O 0.48452 0.18180 0.09991 1.00000
O18 O 0.62320 0.13595 0.76649 1.00000
O19 O 0.50229 0.83488 0.06069 1.00000
O20 O 0.13621 0.10304 0.83222 1.00000
O21 O 0.37680 0.86405 0.23351 1.00000
O22 O 0.86379 0.10304 0.33222 1.00000
O23 O 0.51548 0.18180 0.59991 1.00000
O24 O 0.48452 0.81820 0.40009 1.00000
