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Pm5Sc2Bi5

Alexandria ALEX

Alex-ID: agm003374474 · Space group: C2/m (#12)

Basic Information

Formula
Pm5Sc2Bi5
Alex-ID
agm003374474
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
390.59
ų
Cell a
4.4864
Å
Cell b
7.7400
Å
Cell c
12.7486
Å
α angle
111.77
°
β angle
90.00
°
γ angle
106.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Sc2Bi5
Pm
5.00 · 41.7%
Sc
2.00 · 16.7%
Bi
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1567
eV/atom
Formation energy
-0.6459
eV/atom
Corrected total energy
-63.5716
eV
Raw total energy
-63.5716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
9.6587
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B5C5_20_spg12

Decomposition

PmScBi PmBi

Computed at

2022-02-08 21:07:45.143572

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: agm003374474).

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 agm003374474
data_agm003374474
_cell_length_a     4.48637
_cell_length_b     7.74000
_cell_length_c     12.74859
_cell_angle_alpha  111.76822
_cell_angle_beta   90.00000
_cell_angle_gamma  106.84703
_cell_volume       390.58942
_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 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.66383 0.32767 0.03413 1.00000
  Pm3 Pm 0.72554 0.45108 0.34477 1.00000
  Pm4 Pm 0.27446 0.54892 0.65523 1.00000
  Pm5 Pm 0.33617 0.67233 0.96587 1.00000
  Sc1 Sc 0.05648 0.11296 0.79933 1.00000
  Sc2 Sc 0.94352 0.88704 0.20067 1.00000
  Bi1 Bi 0.10939 0.21877 0.41451 1.00000
  Bi2 Bi 0.68347 0.36694 0.77987 1.00000
  Bi3 Bi 0.31653 0.63306 0.22013 1.00000
  Bi4 Bi 0.89061 0.78123 0.58549 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
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