Navigation

HEAS Data Platform · Materials Science Database

PmDy2Bi3

Alexandria ALEX

Alex-ID: agm005661114 · Space group: Immm (#71)

Basic Information

Formula
PmDy2Bi3
Alex-ID
agm005661114
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
194.72
ų
Cell a
4.5111
Å
Cell b
6.3789
Å
Cell c
7.8135
Å
α angle
114.09
°
β angle
106.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy2Bi3
Pm
1.00 · 16.7%
Dy
2.00 · 33.3%
Bi
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.8826
eV/atom
Corrected total energy
-30.8963
eV
Raw total energy
-30.8963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1398
eV
DOS at Fermi level
1.2952
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

PmDy3Bi4 Pm2DyBi3

Computed at

2023-08-24 05:43:46.131645

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: agm005661114).

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 agm005661114
data_agm005661114
_cell_length_a     4.51112
_cell_length_b     6.37890
_cell_length_c     7.81347
_cell_angle_alpha  114.09173
_cell_angle_beta   106.77871
_cell_angle_gamma  89.99999
_cell_volume       194.72269
_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
  Dy1 Dy 0.83452 0.83452 0.16904 1.00000
  Dy2 Dy 0.16548 0.16548 0.83096 1.00000
  Bi1 Bi 0.82953 0.32953 0.15905 1.00000
  Bi2 Bi 0.17047 0.67047 0.84095 1.00000
  Bi3 Bi 0.50000 0.00000 0.50000 1.00000
Get direct link