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PmDy3Bi2

Alexandria ALEX

Alex-ID: agm003423930 · Space group: C2/m (#12)

Basic Information

Formula
PmDy3Bi2
Alex-ID
agm003423930
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
374.62
ų
Cell a
4.3720
Å
Cell b
10.8147
Å
Cell c
9.9722
Å
α angle
124.93
°
β angle
90.00
°
γ angle
101.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy3Bi2
Pm
2.00 · 16.7%
Dy
6.00 · 50.0%
Bi
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1313
eV/atom
Formation energy
-0.5033
eV/atom
Corrected total energy
-58.6871
eV
Raw total energy
-58.6871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
13.2193
Total magnetisation
-0.0032
μB

Additional Information

Prototype ID

AB2C3_904_spg12

Decomposition

Pm3Dy2Bi3 Dy5Bi3 Dy

Computed at

2022-02-13 22:41:29.617045

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: agm003423930).

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 agm003423930
data_agm003423930
_cell_length_a     4.37198
_cell_length_b     10.81471
_cell_length_c     9.97223
_cell_angle_alpha  124.93231
_cell_angle_beta   90.00000
_cell_angle_gamma  101.66162
_cell_volume       374.61957
_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 0.88893 0.77785 0.89412 1.00000
  Pm2 Pm 0.11107 0.22215 0.10588 1.00000
  Dy1 Dy 0.31192 0.62384 0.51394 1.00000
  Dy2 Dy 0.94280 0.88560 0.55646 1.00000
  Dy3 Dy 0.64003 0.28006 0.80286 1.00000
  Dy4 Dy 0.35997 0.71994 0.19714 1.00000
  Dy5 Dy 0.05720 0.11440 0.44354 1.00000
  Dy6 Dy 0.68808 0.37616 0.48606 1.00000
  Bi1 Bi 0.48972 0.97944 0.82210 1.00000
  Bi2 Bi 0.51028 0.02056 0.17790 1.00000
  Bi3 Bi 0.75162 0.50324 0.21630 1.00000
  Bi4 Bi 0.24838 0.49676 0.78370 1.00000
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