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Pm2Dy3HoBi6

Alexandria ALEX

Alex-ID: agm004622752 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Dy3HoBi6
Alex-ID
agm004622752
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
388.66
ų
Cell a
4.5088
Å
Cell b
9.0145
Å
Cell c
10.0775
Å
α angle
102.87
°
β angle
102.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Dy3HoBi6
Pm
2.00 · 16.7%
Dy
3.00 · 25.0%
Ho
1.00 · 8.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.8797
eV/atom
Corrected total energy
-61.7330
eV
Raw total energy
-61.7330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.0066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Dy3HoBi4 PmBi

Computed at

2022-06-28 15:01:47.133027

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: agm004622752).

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 agm004622752
data_agm004622752
_cell_length_a     4.50882
_cell_length_b     9.01452
_cell_length_c     10.07748
_cell_angle_alpha  102.86756
_cell_angle_beta   102.92689
_cell_angle_gamma  90.00000
_cell_volume       388.65585
_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 0.83396 0.66742 0.66792 1.00000
  Pm2 Pm 0.16604 0.33258 0.33208 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.83214 0.16637 0.66428 1.00000
  Dy3 Dy 0.16786 0.83363 0.33572 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.33414 0.92216 0.66829 1.00000
  Bi2 Bi 0.66522 0.58697 0.33045 1.00000
  Bi3 Bi 0.66586 0.07784 0.33171 1.00000
  Bi4 Bi 0.99775 0.24802 0.99550 1.00000
  Bi5 Bi 0.00225 0.75198 0.00450 1.00000
  Bi6 Bi 0.33478 0.41303 0.66955 1.00000
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