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Pm2NdHoBi4

Alexandria ALEX

Alex-ID: agm048414803 · Space group: Imma (#74)

Basic Information

Formula
Pm2NdHoBi4
Alex-ID
agm048414803
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
535.93
ų
Cell a
9.1183
Å
Cell b
9.1183
Å
Cell c
9.1183
Å
α angle
120.04
°
β angle
120.00
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2NdHoBi4
Pm
4.00 · 25.0%
Nd
2.00 · 12.5%
Ho
2.00 · 12.5%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-0.9113
eV/atom
Corrected total energy
-83.3321
eV
Raw total energy
-83.3321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
2.6589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Pm3NdBi4 PmNd3Bi4 HoBi

Computed at

2025-03-12 01:44:54

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: agm048414803).

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 agm048414803
data_agm048414803
_cell_length_a     9.11831
_cell_length_b     9.11831
_cell_length_c     9.11831
_cell_angle_alpha  120.03846
_cell_angle_beta   119.99854
_cell_angle_gamma  89.96796
_cell_volume       535.92790
_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
  Pm1 Pm 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Pm3 Pm 0.50000 0.00000 0.00000 1.00000
  Pm4 Pm 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.25064 0.24535 0.49472 1.00000
  Bi2 Bi 0.25064 0.75592 0.00528 1.00000
  Bi3 Bi 0.74936 0.24408 0.99472 1.00000
  Bi4 Bi 0.74936 0.75465 0.50528 1.00000
  Bi5 Bi 0.25389 0.75262 0.50127 1.00000
  Bi6 Bi 0.75135 0.75262 0.99873 1.00000
  Bi7 Bi 0.24865 0.24738 0.00127 1.00000
  Bi8 Bi 0.74611 0.24738 0.49873 1.00000
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