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Pm3Sm(HoBi3)2

Alexandria ALEX

Alex-ID: agm045023218 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Sm(HoBi3)2
Alex-ID
agm045023218
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
396.12
ų
Cell a
7.8615
Å
Cell b
7.8615
Å
Cell c
7.8517
Å
α angle
80.40
°
β angle
99.60
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Sm(HoBi3)2
Pm
3.00 · 25.0%
Sm
1.00 · 8.3%
Ho
2.00 · 16.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.9005
eV/atom
Corrected total energy
-62.2239
eV
Raw total energy
-62.2239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1431
eV
DOS at Fermi level
2.2557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Pm3SmBi4 HoBi

Computed at

2025-01-21 17:17:23

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: agm045023218).

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 agm045023218
data_agm045023218
_cell_length_a     7.86151
_cell_length_b     7.86151
_cell_length_c     7.85172
_cell_angle_alpha  80.39581
_cell_angle_beta   99.60419
_cell_angle_gamma  59.99014
_cell_volume       396.11616
_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 0.16494 0.16494 0.50000 1.00000
  Pm2 Pm 0.83506 0.83506 0.50000 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.33275 0.33275 0.00000 1.00000
  Ho2 Ho 0.66725 0.66725 0.00000 1.00000
  Bi1 Bi 0.41875 0.91827 0.24482 1.00000
  Bi2 Bi 0.25631 0.74369 0.75705 1.00000
  Bi3 Bi 0.58125 0.08173 0.75518 1.00000
  Bi4 Bi 0.08173 0.58125 0.24482 1.00000
  Bi5 Bi 0.74369 0.25631 0.24295 1.00000
  Bi6 Bi 0.91827 0.41875 0.75518 1.00000
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