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Pm2AgBi3

Alexandria ALEX

Alex-ID: agm003418653 · Space group: C2/c (#15)

Basic Information

Formula
Pm2AgBi3
Alex-ID
agm003418653
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
371.11
ų
Cell a
6.7005
Å
Cell b
9.8968
Å
Cell c
6.9705
Å
α angle
110.65
°
β angle
118.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2AgBi3
Pm
4.00 · 33.3%
Ag
2.00 · 16.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2277
eV/atom
Formation energy
-0.4279
eV/atom
Corrected total energy
-53.1254
eV
Raw total energy
-53.1254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
5.3823
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_486_spg15

Decomposition

PmAgBi2 PmBi

Computed at

2022-02-12 13:24:35.455037

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: agm003418653).

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 agm003418653
data_agm003418653
_cell_length_a     6.70053
_cell_length_b     9.89678
_cell_length_c     6.97048
_cell_angle_alpha  110.65363
_cell_angle_beta   118.72697
_cell_angle_gamma  90.00000
_cell_volume       371.11134
_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 0.68632 0.59090 0.36232 1.00000
  Pm2 Pm 0.67599 0.09090 0.36232 1.00000
  Pm3 Pm 0.32401 0.90910 0.63768 1.00000
  Pm4 Pm 0.31368 0.40910 0.63768 1.00000
  Ag1 Ag 0.81966 0.75000 1.00000 1.00000
  Ag2 Ag 0.18034 0.25000 0.00000 1.00000
  Bi1 Bi 0.60644 0.25000 0.00000 1.00000
  Bi2 Bi 0.39356 0.75000 1.00000 1.00000
  Bi3 Bi 0.13761 0.07077 0.28242 1.00000
  Bi4 Bi 0.85518 0.42923 0.71758 1.00000
  Bi5 Bi 0.14482 0.57077 0.28242 1.00000
  Bi6 Bi 0.86239 0.92923 0.71758 1.00000
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