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PmEr2Bi3

Alexandria ALEX

Alex-ID: agm005661065 · Space group: Immm (#71)

Basic Information

Formula
PmEr2Bi3
Alex-ID
agm005661065
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
192.36
ų
Cell a
4.4922
Å
Cell b
6.3563
Å
Cell c
7.7801
Å
α angle
114.11
°
β angle
106.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmEr2Bi3
Pm
1.00 · 16.7%
Er
2.00 · 33.3%
Bi
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.8497
eV/atom
Corrected total energy
-30.6174
eV
Raw total energy
-30.6174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1755
eV
DOS at Fermi level
1.2617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

ErBi PmBi

Computed at

2023-08-24 05:48:56.664712

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: agm005661065).

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 agm005661065
data_agm005661065
_cell_length_a     4.49224
_cell_length_b     6.35626
_cell_length_c     7.78013
_cell_angle_alpha  114.11021
_cell_angle_beta   106.78010
_cell_angle_gamma  90.00000
_cell_volume       192.36241
_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 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.83502 0.83502 0.17004 1.00000
  Er2 Er 0.16498 0.16498 0.82996 1.00000
  Bi1 Bi 0.82831 0.32831 0.15662 1.00000
  Bi2 Bi 0.17169 0.67169 0.84338 1.00000
  Bi3 Bi 0.50000 0.00000 0.50000 1.00000
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