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Nd3HoBi4

Alexandria ALEX

Alex-ID: agm056190886 · Space group: P2/c (#13)

Basic Information

Formula
Nd3HoBi4
Alex-ID
agm056190886
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
541.57
ų
Cell a
7.9160
Å
Cell b
9.1663
Å
Cell c
7.9187
Å
α angle
90.00
°
β angle
109.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3HoBi4
Nd
6.00 · 37.5%
Ho
2.00 · 12.5%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.9151
eV/atom
Corrected total energy
-83.4806
eV
Raw total energy
-83.4806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
1.4652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1270_spg13

Decomposition

HoBi NdBi

Computed at

2025-03-01 08:25:58

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: agm056190886).

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 agm056190886
data_agm056190886
_cell_length_a     7.91601
_cell_length_b     9.16635
_cell_length_c     7.91872
_cell_angle_alpha  90.00000
_cell_angle_beta   109.51758
_cell_angle_gamma  90.00000
_cell_volume       541.57317
_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 0.62545 0.75000 1.00000
  Nd2 Nd 0.00000 0.37455 0.25000 1.00000
  Nd3 Nd 0.50000 0.37465 0.75000 1.00000
  Nd4 Nd 0.50000 0.87548 0.75000 1.00000
  Nd5 Nd 0.50000 0.62535 0.25000 1.00000
  Nd6 Nd 0.50000 0.12452 0.25000 1.00000
  Ho1 Ho 0.00000 0.12447 0.75000 1.00000
  Ho2 Ho 0.00000 0.87553 0.25000 1.00000
  Bi1 Bi 0.24676 0.37146 0.99653 1.00000
  Bi2 Bi 0.24327 0.12157 0.50024 1.00000
  Bi3 Bi 0.24676 0.62854 0.49653 1.00000
  Bi4 Bi 0.24327 0.87843 0.00024 1.00000
  Bi5 Bi 0.75673 0.12157 0.99976 1.00000
  Bi6 Bi 0.75324 0.37146 0.50347 1.00000
  Bi7 Bi 0.75673 0.87843 0.49976 1.00000
  Bi8 Bi 0.75324 0.62854 0.00347 1.00000
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