NdFeSb3
Alexandria ALEXAlex-ID: agm005285381 · Space group: Pbcm (#57)
Basic Information
Formula
NdFeSb3
Alex-ID
agm005285381
Elements
3
Sites
60
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
1,462.87
ų
Cell a
6.2446
Å
Cell b
12.7326
Å
Cell c
18.3986
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NdFeSb3
Nd
12.00 · 20.0%
Fe
12.00 · 20.0%
Sb
36.00 · 60.0%
Energy & Stability
Energy above hull
0.0339
eV/atom
Formation energy
-0.4736
eV/atom
Corrected total energy
-335.6442
eV
Raw total energy
-335.6442
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
51.9965
Total magnetisation
13.3449
μB
Additional Information
Prototype ID
ABC3_592_spg57
Decomposition
Nd(FeSb3)4 Fe NdSb
Computed at
2024-10-04 13:33:51
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: agm005285381).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005285381
data_agm005285381
_cell_length_a 6.24459
_cell_length_b 12.73261
_cell_length_c 18.39859
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1462.87008
_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 0.52181 0.70114 0.41734 1.00000
Nd2 Nd 0.55395 0.30657 0.25000 1.00000
Nd3 Nd 0.02181 0.29886 0.41734 1.00000
Nd4 Nd 0.47819 0.29886 0.91734 1.00000
Nd5 Nd 0.05395 0.69343 0.25000 1.00000
Nd6 Nd 0.44605 0.69343 0.75000 1.00000
Nd7 Nd 0.97819 0.70114 0.91734 1.00000
Nd8 Nd 0.52181 0.70114 0.08266 1.00000
Nd9 Nd 0.02181 0.29886 0.08266 1.00000
Nd10 Nd 0.97819 0.70114 0.58266 1.00000
Nd11 Nd 0.47819 0.29886 0.58266 1.00000
Nd12 Nd 0.94605 0.30657 0.75000 1.00000
Fe1 Fe 0.67749 0.89908 0.82142 1.00000
Fe2 Fe 0.17749 0.10092 0.67858 1.00000
Fe3 Fe 0.82251 0.89908 0.17858 1.00000
Fe4 Fe 0.75000 0.10508 0.50000 1.00000
Fe5 Fe 0.32251 0.10092 0.32142 1.00000
Fe6 Fe 0.32251 0.10092 0.17858 1.00000
Fe7 Fe 0.82251 0.89908 0.32142 1.00000
Fe8 Fe 0.75000 0.10508 0.00000 1.00000
Fe9 Fe 0.25000 0.89492 0.00000 1.00000
Fe10 Fe 0.25000 0.89492 0.50000 1.00000
Fe11 Fe 0.17749 0.10092 0.82142 1.00000
Fe12 Fe 0.67749 0.89908 0.67858 1.00000
Sb1 Sb 0.21154 0.49667 0.83427 1.00000
Sb2 Sb 0.96286 0.96990 0.58726 1.00000
Sb3 Sb 0.17353 0.94089 0.25000 1.00000
Sb4 Sb 0.95268 0.78199 0.75000 1.00000
Sb5 Sb 0.03714 0.03010 0.41274 1.00000
Sb6 Sb 0.28846 0.49667 0.33427 1.00000
Sb7 Sb 0.78846 0.50333 0.33427 1.00000
Sb8 Sb 0.04732 0.21801 0.25000 1.00000
Sb9 Sb 0.01873 0.77976 0.08470 1.00000
Sb10 Sb 0.48127 0.77976 0.91530 1.00000
Sb11 Sb 0.71154 0.50333 0.83427 1.00000
Sb12 Sb 0.25000 0.50327 0.00000 1.00000
Sb13 Sb 0.75000 0.49673 0.00000 1.00000
Sb14 Sb 0.01873 0.77976 0.41530 1.00000
Sb15 Sb 0.53714 0.96990 0.41274 1.00000
Sb16 Sb 0.46286 0.03010 0.58726 1.00000
Sb17 Sb 0.25000 0.50327 0.50000 1.00000
Sb18 Sb 0.48127 0.77976 0.58470 1.00000
Sb19 Sb 0.54732 0.78199 0.25000 1.00000
Sb20 Sb 0.45268 0.21801 0.75000 1.00000
Sb21 Sb 0.75000 0.49673 0.50000 1.00000
Sb22 Sb 0.03714 0.03010 0.08726 1.00000
Sb23 Sb 0.78846 0.50333 0.16573 1.00000
Sb24 Sb 0.46286 0.03010 0.91274 1.00000
Sb25 Sb 0.53714 0.96990 0.08726 1.00000
Sb26 Sb 0.32647 0.94089 0.75000 1.00000
Sb27 Sb 0.71154 0.50333 0.66573 1.00000
Sb28 Sb 0.82647 0.05911 0.75000 1.00000
Sb29 Sb 0.51873 0.22024 0.41530 1.00000
Sb30 Sb 0.51873 0.22024 0.08470 1.00000
Sb31 Sb 0.67353 0.05911 0.25000 1.00000
Sb32 Sb 0.28846 0.49667 0.16573 1.00000
Sb33 Sb 0.98127 0.22024 0.91530 1.00000
Sb34 Sb 0.96286 0.96990 0.91274 1.00000
Sb35 Sb 0.98127 0.22024 0.58470 1.00000
Sb36 Sb 0.21154 0.49667 0.66573 1.00000
