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Nd5Pa3Bi8

Alexandria ALEX

Alex-ID: agm009373012 · Space group: R-3m (#166)

Basic Information

Formula
Nd5Pa3Bi8
Alex-ID
agm009373012
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
537.03
ų
Cell a
9.1557
Å
Cell b
9.1557
Å
Cell c
9.1557
Å
α angle
59.54
°
β angle
59.54
°
γ angle
59.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Pa3Bi8
Nd
5.00 · 31.3%
Pa
3.00 · 18.8%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0520
eV/atom
Formation energy
-0.6060
eV/atom
Corrected total energy
-93.1016
eV
Raw total energy
-93.1016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
21.3532
Total magnetisation
3.6973
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

Pa4Bi5 Pa7Bi NdBi

Computed at

2024-05-10 05:28:50.469640

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: agm009373012).

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 agm009373012
data_agm009373012
_cell_length_a     9.15568
_cell_length_b     9.15568
_cell_length_c     9.15568
_cell_angle_alpha  59.54043
_cell_angle_beta   59.54043
_cell_angle_gamma  59.54043
_cell_volume       537.02528
_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 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Nd4 Nd 0.50000 0.00000 0.50000 1.00000
  Nd5 Nd 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.50000 0.00000 1.00000
  Pa2 Pa 0.00000 0.00000 0.50000 1.00000
  Pa3 Pa 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.24998 0.24998 0.75580 1.00000
  Bi2 Bi 0.75580 0.24998 0.24998 1.00000
  Bi3 Bi 0.24998 0.75580 0.24998 1.00000
  Bi4 Bi 0.75218 0.75218 0.75218 1.00000
  Bi5 Bi 0.75002 0.75002 0.24420 1.00000
  Bi6 Bi 0.24420 0.75002 0.75002 1.00000
  Bi7 Bi 0.75002 0.24420 0.75002 1.00000
  Bi8 Bi 0.24782 0.24782 0.24782 1.00000
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