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La(PmPr2)2

Alexandria ALEX

Alex-ID: agm014101893 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La(PmPr2)2
Alex-ID
agm014101893
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
252.86
ų
Cell a
20.7412
Å
Cell b
20.7412
Å
Cell c
20.7412
Å
α angle
10.41
°
β angle
10.41
°
γ angle
10.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(PmPr2)2
La
1.00 · 14.3%
Pm
2.00 · 28.6%
Pr
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0307
eV/atom
Formation energy
0.0269
eV/atom
Corrected total energy
-33.3759
eV
Raw total energy
-33.3759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_947_spg166

Decomposition

La3Pr5 Pm2Pr Pr

Computed at

2025-02-27 12:44:07

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: agm014101893).

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 agm014101893
data_agm014101893
_cell_length_a     20.74124
_cell_length_b     20.74124
_cell_length_c     20.74124
_cell_angle_alpha  10.40730
_cell_angle_beta   10.40730
_cell_angle_gamma  10.40730
_cell_volume       252.85761
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.81021 0.81021 0.81021 1.00000
  Pm2 Pm 0.18979 0.18979 0.18979 1.00000
  Pr1 Pr 0.61875 0.61875 0.61875 1.00000
  Pr2 Pr 0.90425 0.90425 0.90425 1.00000
  Pr3 Pr 0.38125 0.38125 0.38125 1.00000
  Pr4 Pr 0.09575 0.09575 0.09575 1.00000
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