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Pm(TmBi)5

Alexandria ALEX

Alex-ID: agm003674414 · Space group: C2/m (#12)

Basic Information

Formula
Pm(TmBi)5
Alex-ID
agm003674414
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.68
ų
Cell a
6.2540
Å
Cell b
7.5872
Å
Cell c
8.8025
Å
α angle
106.46
°
β angle
90.00
°
γ angle
114.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(TmBi)5
Pm
1.00 · 9.1%
Tm
5.00 · 45.5%
Bi
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1517
eV/atom
Formation energy
-0.6009
eV/atom
Corrected total energy
-53.1226
eV
Raw total energy
-53.1226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1845
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_41_spg12

Decomposition

Tm5Bi3 TmBi PmBi

Computed at

2022-04-09 15:49:54.485986

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: agm003674414).

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 agm003674414
data_agm003674414
_cell_length_a     6.25403
_cell_length_b     7.58723
_cell_length_c     8.80246
_cell_angle_alpha  106.46469
_cell_angle_beta   90.00000
_cell_angle_gamma  114.33944
_cell_volume       361.67876
_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 0.00000 1.00000
  Tm1 Tm 0.65877 0.31754 0.33681 1.00000
  Tm2 Tm 0.66523 0.33047 0.83065 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.33477 0.66953 0.16935 1.00000
  Tm5 Tm 0.34123 0.68246 0.66319 1.00000
  Bi1 Bi 0.82689 0.65378 0.17265 1.00000
  Bi2 Bi 0.83045 0.66091 0.65841 1.00000
  Bi3 Bi 0.50000 0.00000 0.00000 1.00000
  Bi4 Bi 0.16955 0.33909 0.34159 1.00000
  Bi5 Bi 0.17311 0.34622 0.82735 1.00000
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