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Nd2Ho2Bi5

Alexandria ALEX

Alex-ID: agm010053040 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Ho2Bi5
Alex-ID
agm010053040
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.29
ų
Cell a
4.5882
Å
Cell b
6.4922
Å
Cell c
10.4034
Å
α angle
89.10
°
β angle
77.31
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ho2Bi5
Nd
2.00 · 22.2%
Ho
2.00 · 22.2%
Bi
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0995
eV/atom
Formation energy
-0.6955
eV/atom
Corrected total energy
-44.3656
eV
Raw total energy
-44.3656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_339_spg12

Decomposition

NdBi2 HoBi NdBi

Computed at

2024-03-31 07:36:12

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: agm010053040).

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 agm010053040
data_agm010053040
_cell_length_a     4.58822
_cell_length_b     6.49225
_cell_length_c     10.40343
_cell_angle_alpha  89.10077
_cell_angle_beta   77.31353
_cell_angle_gamma  90.08456
_cell_volume       302.28943
_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 0.41566 0.24685 0.17006 1.00000
  Nd2 Nd 0.58434 0.75315 0.82994 1.00000
  Ho1 Ho 0.80316 0.76152 0.39179 1.00000
  Ho2 Ho 0.19684 0.23848 0.60821 1.00000
  Bi1 Bi 0.58676 0.26594 0.82977 1.00000
  Bi2 Bi 0.41324 0.73406 0.17023 1.00000
  Bi3 Bi 0.80266 0.25800 0.39634 1.00000
  Bi4 Bi 0.19734 0.74200 0.60366 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
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