Nd4Zr8Sb16Pd15
Alexandria ALEXAlex-ID: agm018516595 · Space group: Pm (#6)
Basic Information
Formula
Nd4Zr8Sb16Pd15
Alex-ID
agm018516595
Elements
4
Sites
43
Space group
Pm (#6)
Crystal system
monoclinic
Volume
942.74
ų
Cell a
10.4051
Å
Cell b
4.2683
Å
Cell c
21.4231
Å
α angle
90.00
°
β angle
97.75
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nd4Zr8Sb16Pd15
Nd
4.00 · 9.3%
Zr
8.00 · 18.6%
Sb
16.00 · 37.2%
Pd
15.00 · 34.9%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.7983
eV/atom
Corrected total energy
-265.6320
eV
Raw total energy
-265.6320
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0374
eV
DOS at Fermi level
20.1260
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A4B8C15D16_0_spg6
Decomposition
Nd4Zr8Sb16Pd15
Computed at
2025-02-06 21:19:25
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: agm018516595).
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 agm018516595
data_agm018516595
_cell_length_a 10.40510
_cell_length_b 4.26828
_cell_length_c 21.42309
_cell_angle_alpha 90.00000
_cell_angle_beta 97.75353
_cell_angle_gamma 90.00000
_cell_volume 942.73998
_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 0.64482 0.50000 0.37830 1.00000
Nd2 Nd 0.64035 0.50000 0.88220 1.00000
Nd3 Nd 0.35513 0.00000 0.11766 1.00000
Nd4 Nd 0.35698 0.00000 0.61896 1.00000
Zr1 Zr 0.85421 0.50000 0.05849 1.00000
Zr2 Zr 0.85848 0.50000 0.55617 1.00000
Zr3 Zr 0.14387 0.00000 0.44177 1.00000
Zr4 Zr 0.13981 0.00000 0.94434 1.00000
Zr5 Zr 0.85284 0.50000 0.23010 1.00000
Zr6 Zr 0.85691 0.50000 0.72979 1.00000
Zr7 Zr 0.14846 0.00000 0.26877 1.00000
Zr8 Zr 0.14049 0.00000 0.77052 1.00000
Sb1 Sb 0.04455 0.50000 0.34674 1.00000
Sb2 Sb 0.03872 0.50000 0.84977 1.00000
Sb3 Sb 0.95970 0.00000 0.15142 1.00000
Sb4 Sb 0.95909 0.00000 0.65067 1.00000
Sb5 Sb 0.14727 0.50000 0.03870 1.00000
Sb6 Sb 0.14890 0.50000 0.53678 1.00000
Sb7 Sb 0.85286 0.00000 0.46117 1.00000
Sb8 Sb 0.84588 0.00000 0.96363 1.00000
Sb9 Sb 0.34097 0.50000 0.22938 1.00000
Sb10 Sb 0.32498 0.50000 0.73536 1.00000
Sb11 Sb 0.67199 0.00000 0.26286 1.00000
Sb12 Sb 0.67324 0.00000 0.76528 1.00000
Sb13 Sb 0.58128 0.50000 0.08853 1.00000
Sb14 Sb 0.58383 0.50000 0.57849 1.00000
Sb15 Sb 0.41802 0.00000 0.41915 1.00000
Sb16 Sb 0.41448 0.00000 0.92186 1.00000
Pd1 Pd 0.10953 0.50000 0.15999 1.00000
Pd2 Pd 0.10897 0.50000 0.65709 1.00000
Pd3 Pd 0.89351 0.00000 0.34131 1.00000
Pd4 Pd 0.88915 0.00000 0.84384 1.00000
Pd5 Pd 0.37478 0.50000 0.49193 1.00000
Pd6 Pd 0.37774 0.50000 0.99496 1.00000
Pd7 Pd 0.61978 0.00000 0.01022 1.00000
Pd8 Pd 0.62654 0.00000 0.50554 1.00000
Pd9 Pd 0.30258 0.50000 0.35546 1.00000
Pd10 Pd 0.29525 0.50000 0.85985 1.00000
Pd11 Pd 0.70236 0.00000 0.14239 1.00000
Pd12 Pd 0.70218 0.00000 0.64048 1.00000
Pd13 Pd 0.56123 0.50000 0.70183 1.00000
Pd14 Pd 0.43596 0.00000 0.29460 1.00000
Pd15 Pd 0.43695 0.00000 0.79871 1.00000
