Navigation

HEAS Data Platform · Materials Science Database

Nd8(InBi)3

Alexandria ALEX

Alex-ID: agm009902887 · Space group: C2 (#5)

Basic Information

Formula
Nd8(InBi)3
Alex-ID
agm009902887
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
454.02
ų
Cell a
8.3571
Å
Cell b
8.3571
Å
Cell c
9.6673
Å
α angle
55.09
°
β angle
55.09
°
γ angle
70.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8(InBi)3
Nd
8.00 · 57.1%
In
3.00 · 21.4%
Bi
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-0.6044
eV/atom
Corrected total energy
-66.5920
eV
Raw total energy
-66.5920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
9.3801
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B3C8_124_spg12

Decomposition

Nd5Bi3 NdIn

Computed at

2024-03-26 22:33:41

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: agm009902887).

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 agm009902887
data_agm009902887
_cell_length_a     8.35708
_cell_length_b     8.35708
_cell_length_c     9.66731
_cell_angle_alpha  55.08857
_cell_angle_beta   55.08857
_cell_angle_gamma  70.72160
_cell_volume       454.02387
_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 0.00465 0.64618 0.74551 1.00000
  Nd2 Nd 0.49846 0.85886 0.88764 1.00000
  Nd3 Nd 0.14114 0.50154 0.11236 1.00000
  Nd4 Nd 0.35382 0.99535 0.25449 1.00000
  Nd5 Nd 0.49580 0.35388 0.39464 1.00000
  Nd6 Nd 0.00068 0.14004 0.74762 1.00000
  Nd7 Nd 0.64612 0.50420 0.60536 1.00000
  Nd8 Nd 0.85996 0.99932 0.25238 1.00000
  In1 In 0.87314 0.12686 0.50000 1.00000
  In2 In 0.37512 0.87412 0.62314 1.00000
  In3 In 0.12588 0.62488 0.37686 1.00000
  Bi1 Bi 0.74875 0.74981 0.12516 1.00000
  Bi2 Bi 0.25019 0.25125 0.87484 1.00000
  Bi3 Bi 0.62630 0.37370 0.00000 1.00000
Get direct link