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PmBi2Pb

Alexandria ALEX

Alex-ID: agm005651501 · Space group: Cmmm (#65)

Basic Information

Formula
PmBi2Pb
Alex-ID
agm005651501
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
248.83
ų
Cell a
6.9159
Å
Cell b
6.9165
Å
Cell c
6.9165
Å
α angle
76.45
°
β angle
74.02
°
γ angle
119.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmBi2Pb
Pm
2.00 · 25.0%
Bi
4.00 · 50.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
-0.4197
eV/atom
Corrected total energy
-35.7994
eV
Raw total energy
-35.7994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
4.9484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_4684_spg38

Decomposition

PmBi Pb Bi

Computed at

2023-07-14 17:14:24.327078

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: agm005651501).

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 agm005651501
data_agm005651501
_cell_length_a     6.91595
_cell_length_b     6.91653
_cell_length_c     6.91646
_cell_angle_alpha  76.44633
_cell_angle_beta   74.02095
_cell_angle_gamma  119.35784
_cell_volume       248.83340
_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 0.00008 0.25000 0.74993 1.00000
  Pm2 Pm 0.99992 0.75000 0.25007 1.00000
  Bi1 Bi 0.50017 0.25003 0.74998 1.00000
  Bi2 Bi 0.00001 0.75004 0.75015 1.00000
  Bi3 Bi 0.99999 0.24996 0.24985 1.00000
  Bi4 Bi 0.49983 0.74997 0.25002 1.00000
  Pb1 Pb 0.49996 0.25001 0.25004 1.00000
  Pb2 Pb 0.50004 0.74999 0.74996 1.00000
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