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Pm6Mg5Bi

Alexandria ALEX

Alex-ID: agm006113956 · Space group: Immm (#71)

Basic Information

Formula
Pm6Mg5Bi
Alex-ID
agm006113956
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
349.21
ų
Cell a
5.4986
Å
Cell b
9.5238
Å
Cell c
9.5238
Å
α angle
120.55
°
β angle
106.78
°
γ angle
106.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Mg5Bi
Mg
5.00 · 41.7%
Bi
1.00 · 8.3%
Pm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-0.2211
eV/atom
Corrected total energy
-43.0112
eV
Raw total energy
-43.0112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0503
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

PmMg Pm5Bi3 PmMg3

Computed at

2023-09-17 12:52:56.743250

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: agm006113956).

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 agm006113956
data_agm006113956
_cell_length_a     5.49863
_cell_length_b     9.52384
_cell_length_c     9.52384
_cell_angle_alpha  120.55281
_cell_angle_beta   106.77689
_cell_angle_gamma  106.77691
_cell_volume       349.21435
_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
  Mg1 Mg 0.50000 0.17251 0.82749 1.00000
  Mg2 Mg 0.00000 0.33421 0.66580 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Mg4 Mg 1.00000 0.66579 0.33420 1.00000
  Mg5 Mg 0.50000 0.82749 0.17251 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.25093 0.08302 0.41887 1.00000
  Pm2 Pm 0.74907 0.58113 0.91698 1.00000
  Pm3 Pm 0.75067 0.25070 0.25070 1.00000
  Pm4 Pm 0.24933 0.74930 0.74930 1.00000
  Pm5 Pm 0.25093 0.41887 0.08302 1.00000
  Pm6 Pm 0.74907 0.91698 0.58113 1.00000
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