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La5Pm8Pr

Alexandria ALEX

Alex-ID: agm006111237 · Space group: I-4 (#82)

Basic Information

Formula
La5Pm8Pr
Alex-ID
agm006111237
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
502.02
ų
Cell a
8.6816
Å
Cell b
8.6816
Å
Cell c
8.6816
Å
α angle
111.42
°
β angle
105.63
°
γ angle
111.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Pm8Pr
La
5.00 · 35.7%
Pm
8.00 · 57.1%
Pr
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2162
eV/atom
Formation energy
0.2089
eV/atom
Corrected total energy
-64.5008
eV
Raw total energy
-64.5008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.5054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

LaPm Pm2Pr Pm

Computed at

2023-08-11 04:25:28.481498

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: agm006111237).

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 agm006111237
data_agm006111237
_cell_length_a     8.68157
_cell_length_b     8.68157
_cell_length_c     8.68157
_cell_angle_alpha  111.42354
_cell_angle_beta   105.63340
_cell_angle_gamma  111.42355
_cell_volume       502.02030
_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
  La1 La 0.03381 0.32194 0.14128 1.00000
  La2 La 0.85872 0.89253 0.18066 1.00000
  La3 La 0.81934 0.67806 0.71187 1.00000
  La4 La 0.50000 0.00000 0.50000 1.00000
  La5 La 0.28813 0.10747 0.96619 1.00000
  Pm1 Pm 0.18189 0.74307 0.07755 1.00000
  Pm2 Pm 0.92245 0.10434 0.66552 1.00000
  Pm3 Pm 0.71758 0.24959 0.31936 1.00000
  Pm4 Pm 0.68064 0.39822 0.93023 1.00000
  Pm5 Pm 0.53201 0.60178 0.28242 1.00000
  Pm6 Pm 0.56118 0.89566 0.81811 1.00000
  Pm7 Pm 0.33448 0.25693 0.43882 1.00000
  Pm8 Pm 0.06977 0.75041 0.46799 1.00000
  Pr1 Pr 0.25000 0.50000 0.75000 1.00000
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