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Pm4Dy3Bi8

Alexandria ALEX

Alex-ID: agm003385232 · Space group: C2/m (#12)

Basic Information

Formula
Pm4Dy3Bi8
Alex-ID
agm003385232
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
519.15
ų
Cell a
9.0629
Å
Cell b
9.0255
Å
Cell c
9.0255
Å
α angle
89.98
°
β angle
120.19
°
γ angle
120.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Dy3Bi8
Pm
4.00 · 26.7%
Dy
3.00 · 20.0%
Bi
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1377
eV/atom
Formation energy
-0.7083
eV/atom
Corrected total energy
-74.4863
eV
Raw total energy
-74.4863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

PmDy3Bi4 Pm2DyBi3 Bi

Computed at

2022-03-13 10:19:26.289983

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: agm003385232).

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 agm003385232
data_agm003385232
_cell_length_a     9.06289
_cell_length_b     9.02549
_cell_length_c     9.02549
_cell_angle_alpha  89.97964
_cell_angle_beta   120.18753
_cell_angle_gamma  120.18753
_cell_volume       519.14779
_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 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.00000 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Pm4 Pm 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.51334 0.25941 0.25941 1.00000
  Bi2 Bi 0.00000 0.74356 0.25644 1.00000
  Bi3 Bi 0.00558 0.25909 0.25909 1.00000
  Bi4 Bi 0.50000 0.74789 0.25211 1.00000
  Bi5 Bi 0.50000 0.25211 0.74789 1.00000
  Bi6 Bi 0.99442 0.74091 0.74091 1.00000
  Bi7 Bi 0.00000 0.25644 0.74356 1.00000
  Bi8 Bi 0.48666 0.74059 0.74059 1.00000
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