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PmEr2Bi3

Alexandria ALEX

Alex-ID: agm019190697 · Space group: C2/m (#12)

Basic Information

Formula
PmEr2Bi3
Alex-ID
agm019190697
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.52
ų
Cell a
7.7842
Å
Cell b
7.7842
Å
Cell c
7.7762
Å
α angle
80.40
°
β angle
99.60
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmEr2Bi3
Pm
2.00 · 16.7%
Er
4.00 · 33.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-0.8517
eV/atom
Corrected total energy
-61.2591
eV
Raw total energy
-61.2591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1776
eV
DOS at Fermi level
2.1894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2113_spg1

Decomposition

ErBi PmBi

Computed at

2025-01-19 02:22:14

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: agm019190697).

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 agm019190697
data_agm019190697
_cell_length_a     7.78421
_cell_length_b     7.78421
_cell_length_c     7.77618
_cell_angle_alpha  80.39518
_cell_angle_beta   99.60482
_cell_angle_gamma  59.96729
_cell_volume       384.52016
_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 0.66571 0.66571 0.00000 1.00000
  Pm2 Pm 0.33429 0.33429 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.83070 0.83070 0.50000 1.00000
  Er4 Er 0.16930 0.16930 0.50000 1.00000
  Bi1 Bi 0.75825 0.24175 0.25784 1.00000
  Bi2 Bi 0.24175 0.75825 0.74216 1.00000
  Bi3 Bi 0.08466 0.58687 0.25518 1.00000
  Bi4 Bi 0.41313 0.91534 0.25518 1.00000
  Bi5 Bi 0.58687 0.08466 0.74482 1.00000
  Bi6 Bi 0.91534 0.41313 0.74482 1.00000
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