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Pm2Sm(ThBi2)3

Alexandria ALEX

Alex-ID: agm030974345 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Sm(ThBi2)3
Alex-ID
agm030974345
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
408.89
ų
Cell a
7.9495
Å
Cell b
7.9495
Å
Cell c
7.9191
Å
α angle
80.37
°
β angle
99.63
°
γ angle
60.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sm(ThBi2)3
Pm
2.00 · 16.7%
Sm
1.00 · 8.3%
Th
3.00 · 25.0%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.7568
eV/atom
Corrected total energy
-68.8596
eV
Raw total energy
-68.8596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5495
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

PmTh3Bi4 Pm3ThBi4 Sm3ThBi4

Computed at

2024-12-20 06:40:00

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: agm030974345).

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 agm030974345
data_agm030974345
_cell_length_a     7.94952
_cell_length_b     7.94952
_cell_length_c     7.91909
_cell_angle_alpha  80.36806
_cell_angle_beta   99.63194
_cell_angle_gamma  60.09735
_cell_volume       408.88788
_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 0.33350 0.33350 0.50000 1.00000
  Pm2 Pm 0.66650 0.66650 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.16709 0.16709 0.00000 1.00000
  Th2 Th 0.83291 0.83291 0.00000 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.41503 0.91754 0.74765 1.00000
  Bi2 Bi 0.24970 0.75030 0.25182 1.00000
  Bi3 Bi 0.58497 0.08246 0.25235 1.00000
  Bi4 Bi 0.08246 0.58497 0.74765 1.00000
  Bi5 Bi 0.75030 0.24970 0.74818 1.00000
  Bi6 Bi 0.91754 0.41503 0.25235 1.00000
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