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Pm4Nd3DyBi8

Alexandria ALEX

Alex-ID: agm048660809 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pm4Nd3DyBi8
Alex-ID
agm048660809
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
543.18
ų
Cell a
9.1592
Å
Cell b
9.1592
Å
Cell c
9.1592
Å
α angle
59.99
°
β angle
59.99
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Nd3DyBi8
Pm
4.00 · 25.0%
Nd
3.00 · 18.8%
Dy
1.00 · 6.3%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.9303
eV/atom
Corrected total energy
-83.8553
eV
Raw total energy
-83.8553
eV

Electronic Structure

Indirect band gap
0.0014
eV
Direct band gap
0.0014
eV
DOS at Fermi level
2.4939
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Pm3NdBi4 PmNd3Bi4 DyBi

Computed at

2025-02-27 23:44:46

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: agm048660809).

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 agm048660809
data_agm048660809
_cell_length_a     9.15917
_cell_length_b     9.15917
_cell_length_c     9.15917
_cell_angle_alpha  59.98916
_cell_angle_beta   59.98916
_cell_angle_gamma  59.98916
_cell_volume       543.18349
_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 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.00000 0.00000 0.50000 1.00000
  Pm3 Pm 0.50000 0.00000 0.00000 1.00000
  Pm4 Pm 0.00000 0.50000 0.00000 1.00000
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.75231 0.24642 0.75231 1.00000
  Bi2 Bi 0.24642 0.75231 0.75231 1.00000
  Bi3 Bi 0.75065 0.75065 0.75065 1.00000
  Bi4 Bi 0.75231 0.75231 0.24642 1.00000
  Bi5 Bi 0.24769 0.24769 0.75358 1.00000
  Bi6 Bi 0.24935 0.24935 0.24935 1.00000
  Bi7 Bi 0.75358 0.24769 0.24769 1.00000
  Bi8 Bi 0.24769 0.75358 0.24769 1.00000
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