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Pm4ErBi5

Alexandria ALEX

Alex-ID: agm006108271 · Space group: I4/m (#87)

Basic Information

Formula
Pm4ErBi5
Alex-ID
agm006108271
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
333.82
ų
Cell a
6.4427
Å
Cell b
7.8861
Å
Cell c
7.8861
Å
α angle
80.39
°
β angle
65.89
°
γ angle
65.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4ErBi5
Pm
4.00 · 40.0%
Er
1.00 · 10.0%
Bi
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.9109
eV/atom
Corrected total energy
-52.0796
eV
Raw total energy
-52.0796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
1.6554
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

ErBi PmBi

Computed at

2023-10-17 19:33:08

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: agm006108271).

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 agm006108271
data_agm006108271
_cell_length_a     6.44270
_cell_length_b     7.88612
_cell_length_c     7.88612
_cell_angle_alpha  80.39477
_cell_angle_beta   65.89041
_cell_angle_gamma  65.89038
_cell_volume       333.82074
_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 0.40310 0.39842 0.79723 1.00000
  Pm2 Pm 0.80153 0.79723 0.60158 1.00000
  Pm3 Pm 0.20033 0.20277 0.39842 1.00000
  Pm4 Pm 0.59875 0.60158 0.20277 1.00000
  Er1 Er 0.00146 1.00000 0.00000 1.00000
  Bi1 Bi 0.90195 0.39414 0.80385 1.00000
  Bi2 Bi 0.29608 0.80385 0.60586 1.00000
  Bi3 Bi 0.70579 0.19615 0.39414 1.00000
  Bi4 Bi 0.09993 0.60586 0.19615 1.00000
  Bi5 Bi 0.50138 1.00000 0.00000 1.00000
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