Navigation

HEAS Data Platform · Materials Science Database

Nd10Sb8Pd3O10

Alexandria ALEX

Alex-ID: agm017407738 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
Nd10Sb8Pd3O10
Alex-ID
agm017407738
Elements
4
Sites
31
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
686.76
ų
Cell a
10.1758
Å
Cell b
10.1758
Å
Cell c
10.1758
Å
α angle
124.57
°
β angle
124.57
°
γ angle
82.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd10Sb8Pd3O10
Nd
10.00 · 32.3%
Sb
8.00 · 25.8%
Pd
3.00 · 9.7%
O
10.00 · 32.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4135
eV/atom
Corrected total energy
-220.6804
eV
Raw total energy
-213.6575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
4.3793
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8C10D10_0_spg87

Decomposition

Nd10Sb8Pd3O10

Computed at

2024-12-22 14:35:21

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: agm017407738).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm017407738
data_agm017407738
_cell_length_a     10.17582
_cell_length_b     10.17582
_cell_length_c     10.17582
_cell_angle_alpha  124.56510
_cell_angle_beta   124.56510
_cell_angle_gamma  82.25963
_cell_volume       686.76055
_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 0.67523 0.67523 0.00000 1.00000
  Nd2 Nd 0.32477 0.32477 0.00000 1.00000
  Nd3 Nd 0.08007 0.47681 0.19833 1.00000
  Nd4 Nd 0.27849 0.88174 0.80167 1.00000
  Nd5 Nd 0.88174 0.08007 0.60325 1.00000
  Nd6 Nd 0.47681 0.27849 0.39675 1.00000
  Nd7 Nd 0.91993 0.52319 0.80167 1.00000
  Nd8 Nd 0.72151 0.11826 0.19833 1.00000
  Nd9 Nd 0.11826 0.91993 0.39675 1.00000
  Nd10 Nd 0.52319 0.72151 0.60325 1.00000
  Sb1 Sb 0.11642 0.24915 0.36557 1.00000
  Sb2 Sb 0.88358 0.75085 0.63443 1.00000
  Sb3 Sb 0.75085 0.11642 0.86728 1.00000
  Sb4 Sb 0.24915 0.88358 0.13272 1.00000
  Sb5 Sb 0.42540 0.27154 0.69695 1.00000
  Sb6 Sb 0.57460 0.72846 0.30305 1.00000
  Sb7 Sb 0.72846 0.42540 0.15386 1.00000
  Sb8 Sb 0.27154 0.57460 0.84614 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.50000 1.00000
  O1 O 0.84901 0.94686 0.29922 1.00000
  O2 O 0.64764 0.54979 0.70078 1.00000
  O3 O 0.54979 0.84901 0.90215 1.00000
  O4 O 0.94686 0.64764 0.09785 1.00000
  O5 O 0.15099 0.05314 0.70078 1.00000
  O6 O 0.35236 0.45021 0.29922 1.00000
  O7 O 0.45021 0.15099 0.09785 1.00000
  O8 O 0.05314 0.35236 0.90215 1.00000
  O9 O 0.25000 0.75000 0.50000 1.00000
  O10 O 0.75000 0.25000 0.50000 1.00000
Get direct link