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Pr4ErPb

Alexandria ALEX

Alex-ID: agm003754697 · Space group: I4_1md (#109)

Basic Information

Formula
Pr4ErPb
Alex-ID
agm003754697
Elements
3
Sites
12
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
497.63
ų
Cell a
8.6717
Å
Cell b
8.6717
Å
Cell c
8.6717
Å
α angle
112.66
°
β angle
112.66
°
γ angle
103.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4ErPb
Pr
8.00 · 66.7%
Er
2.00 · 16.7%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.6616
eV/atom
Formation energy
0.4241
eV/atom
Corrected total energy
-49.7243
eV
Raw total energy
-49.7243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0313
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_1150_spg109

Decomposition

Pr Pr2Er7 Pr5Pb3

Computed at

2022-04-18 21:28:53.985368

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: agm003754697).

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 agm003754697
data_agm003754697
_cell_length_a     8.67166
_cell_length_b     8.67166
_cell_length_c     8.67166
_cell_angle_alpha  112.65904
_cell_angle_beta   112.65904
_cell_angle_gamma  103.26806
_cell_volume       497.63104
_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
  Pr1 Pr 0.24665 0.93659 0.68993 1.00000
  Pr2 Pr 0.74874 0.42815 0.67941 1.00000
  Pr3 Pr 0.68659 0.49665 0.18993 1.00000
  Pr4 Pr 0.17815 0.99874 0.17942 1.00000
  Pr5 Pr 0.30672 0.49665 0.81007 1.00000
  Pr6 Pr 0.81932 0.99874 0.82059 1.00000
  Pr7 Pr 0.74874 0.06932 0.32058 1.00000
  Pr8 Pr 0.24665 0.55672 0.31007 1.00000
  Er1 Er 0.26128 0.26128 0.00000 1.00000
  Er2 Er 0.01128 0.51128 0.50000 1.00000
  Pb1 Pb 0.74791 0.74791 0.00000 1.00000
  Pb2 Pb 0.49791 0.99791 0.50000 1.00000
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