Nd8Sb14Pd17
Alexandria ALEXAlex-ID: agm017260025 · Space group: I4cm (#108)
Basic Information
Formula
Nd8Sb14Pd17
Alex-ID
agm017260025
Elements
3
Sites
78
Space group
I4cm (#108)
Crystal system
tetragonal
Volume
1,728.55
ų
Cell a
13.8981
Å
Cell b
13.8981
Å
Cell c
13.8981
Å
α angle
125.15
°
β angle
125.15
°
γ angle
81.30
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nd8Sb14Pd17
Nd
16.00 · 20.5%
Sb
28.00 · 35.9%
Pd
34.00 · 43.6%
Energy & Stability
Energy above hull
0.0027
eV/atom
Formation energy
-0.8592
eV/atom
Corrected total energy
-435.3601
eV
Raw total energy
-435.3601
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0318
eV
DOS at Fermi level
29.9150
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A8B14C17_0_spg108
Decomposition
Sb3Pd8 Nd3Sb5Pd6 Sb8Pd11
Computed at
2024-08-04 21:19:33.823079
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: agm017260025).
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 agm017260025
data_agm017260025
_cell_length_a 13.89806
_cell_length_b 13.89806
_cell_length_c 13.89806
_cell_angle_alpha 125.14657
_cell_angle_beta 125.14657
_cell_angle_gamma 81.29541
_cell_volume 1728.55398
_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 0.92350 0.42350 0.98154 1.00000
Nd2 Nd 0.44196 0.94196 0.01846 1.00000
Nd3 Nd 0.42350 0.44196 0.50000 1.00000
Nd4 Nd 0.94196 0.92350 0.50000 1.00000
Nd5 Nd 0.17492 0.17492 0.00000 1.00000
Nd6 Nd 0.67492 0.67492 0.00000 1.00000
Nd7 Nd 0.18028 0.68028 0.50000 1.00000
Nd8 Nd 0.68028 0.18028 0.50000 1.00000
Nd9 Nd 0.66768 0.42844 0.25122 1.00000
Nd10 Nd 0.17722 0.41647 0.74878 1.00000
Nd11 Nd 0.42844 0.17722 0.76075 1.00000
Nd12 Nd 0.67722 0.92844 0.76075 1.00000
Nd13 Nd 0.41647 0.66768 0.23925 1.00000
Nd14 Nd 0.16768 0.91647 0.23925 1.00000
Nd15 Nd 0.91647 0.67722 0.74878 1.00000
Nd16 Nd 0.92844 0.16768 0.25122 1.00000
Sb1 Sb 0.22811 0.48689 0.24749 1.00000
Sb2 Sb 0.23941 0.98063 0.75251 1.00000
Sb3 Sb 0.48689 0.23941 0.25878 1.00000
Sb4 Sb 0.73941 0.98689 0.25878 1.00000
Sb5 Sb 0.98063 0.22811 0.74122 1.00000
Sb6 Sb 0.72811 0.48063 0.74122 1.00000
Sb7 Sb 0.48063 0.73941 0.75251 1.00000
Sb8 Sb 0.98689 0.72811 0.24749 1.00000
Sb9 Sb 0.16814 0.21233 0.26834 1.00000
Sb10 Sb 0.94399 0.89980 0.73166 1.00000
Sb11 Sb 0.21233 0.94399 0.04419 1.00000
Sb12 Sb 0.44399 0.71233 0.04419 1.00000
Sb13 Sb 0.89980 0.16814 0.95581 1.00000
Sb14 Sb 0.66814 0.39980 0.95581 1.00000
Sb15 Sb 0.39980 0.44399 0.73166 1.00000
Sb16 Sb 0.71233 0.66814 0.26834 1.00000
Sb17 Sb 0.37359 0.37359 0.00000 1.00000
Sb18 Sb 0.87359 0.87359 0.00000 1.00000
Sb19 Sb 0.11461 0.61461 0.67357 1.00000
Sb20 Sb 0.94104 0.44104 0.32643 1.00000
Sb21 Sb 0.61461 0.94104 0.50000 1.00000
Sb22 Sb 0.44104 0.11461 0.50000 1.00000
Sb23 Sb 0.38073 0.88073 0.50000 1.00000
Sb24 Sb 0.88073 0.38073 0.50000 1.00000
Sb25 Sb 0.11243 0.61243 0.98961 1.00000
Sb26 Sb 0.62283 0.12283 0.01039 1.00000
Sb27 Sb 0.61243 0.62283 0.50000 1.00000
Sb28 Sb 0.12283 0.11243 0.50000 1.00000
Pd1 Pd 0.37651 0.15470 0.30704 1.00000
Pd2 Pd 0.84767 0.06947 0.69296 1.00000
Pd3 Pd 0.15470 0.84767 0.77820 1.00000
Pd4 Pd 0.34767 0.65470 0.77820 1.00000
Pd5 Pd 0.06947 0.37651 0.22180 1.00000
Pd6 Pd 0.87651 0.56947 0.22180 1.00000
Pd7 Pd 0.56947 0.34767 0.69296 1.00000
Pd8 Pd 0.65470 0.87651 0.30704 1.00000
Pd9 Pd 0.91947 0.41947 0.73566 1.00000
Pd10 Pd 0.68382 0.18382 0.26434 1.00000
Pd11 Pd 0.41947 0.68382 0.50000 1.00000
Pd12 Pd 0.18382 0.91947 0.50000 1.00000
Pd13 Pd 0.66845 0.16845 0.74570 1.00000
Pd14 Pd 0.42275 0.92275 0.25430 1.00000
Pd15 Pd 0.16845 0.42275 0.50000 1.00000
Pd16 Pd 0.92275 0.66845 0.50000 1.00000
Pd17 Pd 0.22041 0.72041 0.96060 1.00000
Pd18 Pd 0.75982 0.25982 0.03940 1.00000
Pd19 Pd 0.72041 0.75982 0.50000 1.00000
Pd20 Pd 0.25982 0.22041 0.50000 1.00000
Pd21 Pd 0.42041 0.42589 0.24672 1.00000
Pd22 Pd 0.17917 0.17370 0.75328 1.00000
Pd23 Pd 0.42589 0.17917 0.00548 1.00000
Pd24 Pd 0.67917 0.92589 0.00548 1.00000
Pd25 Pd 0.17370 0.42041 0.99452 1.00000
Pd26 Pd 0.92041 0.67370 0.99452 1.00000
Pd27 Pd 0.67370 0.67917 0.75328 1.00000
Pd28 Pd 0.92589 0.92041 0.24672 1.00000
Pd29 Pd 0.43422 0.93422 0.74990 1.00000
Pd30 Pd 0.18433 0.68433 0.25010 1.00000
Pd31 Pd 0.93422 0.18433 0.50000 1.00000
Pd32 Pd 0.68433 0.43422 0.50000 1.00000
Pd33 Pd 0.00078 0.00078 0.00000 1.00000
Pd34 Pd 0.50078 0.50078 0.00000 1.00000
