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Pm2NdErBi5

Alexandria ALEX

Alex-ID: agm005175216 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pm2NdErBi5
Alex-ID
agm005175216
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
369.61
ų
Cell a
5.5713
Å
Cell b
5.5713
Å
Cell c
11.9077
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2NdErBi5
Pm
2.00 · 22.2%
Nd
1.00 · 11.1%
Er
1.00 · 11.1%
Bi
5.00 · 55.6%

Energy & Stability

Energy above hull
0.8387
eV/atom
Formation energy
0.0251
eV/atom
Corrected total energy
-38.0153
eV
Raw total energy
-38.0153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_27_spg123

Decomposition

Pm3NdBi4 NdBi2 Bi ErBi

Computed at

2023-01-25 18:19:05.465380

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: agm005175216).

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 agm005175216
data_agm005175216
_cell_length_a     5.57129
_cell_length_b     5.57129
_cell_length_c     11.90766
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       369.60556
_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 0.27523 1.00000
  Pm2 Pm 0.50000 0.50000 0.72477 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  Bi3 Bi 0.00000 0.00000 0.75781 1.00000
  Bi4 Bi 0.00000 0.00000 0.24219 1.00000
  Bi5 Bi 0.50000 0.50000 0.00000 1.00000
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