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Pm2Bi2H3

Alexandria ALEX

Alex-ID: agm006310282 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Bi2H3
Alex-ID
agm006310282
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.85
ų
Cell a
6.6596
Å
Cell b
6.6596
Å
Cell c
5.9563
Å
α angle
83.31
°
β angle
83.31
°
γ angle
33.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Bi2H3
Pm
2.00 · 28.6%
Bi
2.00 · 28.6%
H
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1449
eV/atom
Formation energy
-0.5080
eV/atom
Corrected total energy
-30.5380
eV
Raw total energy
-30.5380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

PmBi PmH3 Bi

Computed at

2024-02-21 03:04:24

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: agm006310282).

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 agm006310282
data_agm006310282
_cell_length_a     6.65957
_cell_length_b     6.65957
_cell_length_c     5.95632
_cell_angle_alpha  83.30714
_cell_angle_beta   83.30714
_cell_angle_gamma  33.27330
_cell_volume       143.85177
_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 0.86859 0.86859 0.34240 1.00000
  Pm2 Pm 0.13141 0.13141 0.65760 1.00000
  Bi1 Bi 0.59968 0.59968 0.13113 1.00000
  Bi2 Bi 0.40032 0.40032 0.86887 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  H2 H 0.71962 0.71962 0.59052 1.00000
  H3 H 0.28038 0.28038 0.40948 1.00000
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