Zr7NiSb3
Alexandria ALEXAlex-ID: agm003273992 · Space group: Pnma (#62)
Basic Information
Formula
Zr7NiSb3
Alex-ID
agm003273992
Elements
3
Sites
44
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
970.93
ų
Cell a
3.9274
Å
Cell b
14.7324
Å
Cell c
16.7807
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Zr7NiSb3
Ni
4.00 · 9.1%
Sb
12.00 · 27.3%
Zr
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0815
eV/atom
Formation energy
-0.5475
eV/atom
Corrected total energy
-336.0441
eV
Raw total energy
-336.0441
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
34.7822
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C7_6_spg62
Decomposition
Zr5NiSb3 Zr6NiSb2 Zr2Sb
Computed at
2023-03-03 05:24:47.718994
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: agm003273992).
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 agm003273992
data_agm003273992
_cell_length_a 3.92739
_cell_length_b 14.73239
_cell_length_c 16.78071
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 970.92798
_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
Ni1 Ni 0.75000 0.27919 0.42478 1.00000
Ni2 Ni 0.25000 0.77919 0.07522 1.00000
Ni3 Ni 0.25000 0.72081 0.57522 1.00000
Ni4 Ni 0.75000 0.22081 0.92478 1.00000
Sb1 Sb 0.75000 0.82491 0.33591 1.00000
Sb2 Sb 0.25000 0.32491 0.16409 1.00000
Sb3 Sb 0.25000 0.17509 0.66409 1.00000
Sb4 Sb 0.75000 0.67509 0.83591 1.00000
Sb5 Sb 0.75000 0.53867 0.37198 1.00000
Sb6 Sb 0.25000 0.03867 0.12802 1.00000
Sb7 Sb 0.25000 0.46133 0.62802 1.00000
Sb8 Sb 0.75000 0.96133 0.87198 1.00000
Sb9 Sb 0.75000 0.09527 0.40366 1.00000
Sb10 Sb 0.25000 0.59527 0.09634 1.00000
Sb11 Sb 0.25000 0.90473 0.59634 1.00000
Sb12 Sb 0.75000 0.40473 0.90366 1.00000
Zr1 Zr 0.75000 0.69734 0.00856 1.00000
Zr2 Zr 0.25000 0.19734 0.49144 1.00000
Zr3 Zr 0.25000 0.30266 0.99144 1.00000
Zr4 Zr 0.75000 0.80266 0.50856 1.00000
Zr5 Zr 0.75000 0.91097 0.04775 1.00000
Zr6 Zr 0.25000 0.41097 0.45225 1.00000
Zr7 Zr 0.25000 0.08903 0.95225 1.00000
Zr8 Zr 0.75000 0.58903 0.54775 1.00000
Zr9 Zr 0.75000 0.44826 0.08195 1.00000
Zr10 Zr 0.25000 0.94826 0.41805 1.00000
Zr11 Zr 0.25000 0.55174 0.91805 1.00000
Zr12 Zr 0.75000 0.05174 0.58195 1.00000
Zr13 Zr 0.75000 0.18660 0.10604 1.00000
Zr14 Zr 0.25000 0.68660 0.39396 1.00000
Zr15 Zr 0.25000 0.81340 0.89396 1.00000
Zr16 Zr 0.75000 0.31340 0.60604 1.00000
Zr17 Zr 0.75000 0.67261 0.21436 1.00000
Zr18 Zr 0.25000 0.17261 0.28564 1.00000
Zr19 Zr 0.25000 0.32739 0.78564 1.00000
Zr20 Zr 0.75000 0.82739 0.71436 1.00000
Zr21 Zr 0.75000 0.00542 0.25277 1.00000
Zr22 Zr 0.25000 0.50542 0.24723 1.00000
Zr23 Zr 0.25000 0.99458 0.74723 1.00000
Zr24 Zr 0.75000 0.49458 0.75277 1.00000
Zr25 Zr 0.75000 0.34991 0.29217 1.00000
Zr26 Zr 0.25000 0.84991 0.20783 1.00000
Zr27 Zr 0.25000 0.65009 0.70783 1.00000
Zr28 Zr 0.75000 0.15009 0.79217 1.00000
