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PmDy2(HoBi2)3

Alexandria ALEX

Alex-ID: agm025347461 · Space group: C2/m (#12)

Basic Information

Formula
PmDy2(HoBi2)3
Alex-ID
agm025347461
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
383.05
ų
Cell a
7.7734
Å
Cell b
7.7734
Å
Cell c
7.7659
Å
α angle
80.40
°
β angle
99.60
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy2(HoBi2)3
Pm
1.00 · 8.3%
Dy
2.00 · 16.7%
Ho
3.00 · 25.0%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.8589
eV/atom
Corrected total energy
-61.2866
eV
Raw total energy
-61.2866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1765
eV
DOS at Fermi level
2.1805
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_570_spg8

Decomposition

DyHo3Bi4 Dy3HoBi4 PmBi

Computed at

2025-01-15 23:00:20

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: agm025347461).

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 agm025347461
data_agm025347461
_cell_length_a     7.77342
_cell_length_b     7.77342
_cell_length_c     7.76590
_cell_angle_alpha  80.40013
_cell_angle_beta   99.59987
_cell_angle_gamma  59.98505
_cell_volume       383.05400
_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 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.33255 0.33255 0.50000 1.00000
  Dy2 Dy 0.66745 0.66745 0.50000 1.00000
  Ho1 Ho 0.16471 0.16471 0.00000 1.00000
  Ho2 Ho 0.83529 0.83529 0.00000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.42204 0.91505 0.75414 1.00000
  Bi2 Bi 0.25363 0.74637 0.24799 1.00000
  Bi3 Bi 0.57796 0.08495 0.24586 1.00000
  Bi4 Bi 0.08495 0.57796 0.75414 1.00000
  Bi5 Bi 0.74637 0.25363 0.75201 1.00000
  Bi6 Bi 0.91505 0.42204 0.24586 1.00000
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