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La2Pm5Pr12

Alexandria ALEX

Alex-ID: agm005669348 · Space group: C2/m (#12)

Basic Information

Formula
La2Pm5Pr12
Alex-ID
agm005669348
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
691.03
ų
Cell a
10.2525
Å
Cell b
9.7290
Å
Cell c
8.1515
Å
α angle
89.53
°
β angle
90.00
°
γ angle
121.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm5Pr12
La
2.00 · 10.5%
Pm
5.00 · 26.3%
Pr
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1142
eV/atom
Formation energy
0.1112
eV/atom
Corrected total energy
-88.9031
eV
Raw total energy
-88.9031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.5820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_38_spg12

Decomposition

La3Pr5 Pm2Pr Pr

Computed at

2023-06-25 23:57:46.955362

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: agm005669348).

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 agm005669348
data_agm005669348
_cell_length_a     10.25250
_cell_length_b     9.72901
_cell_length_c     8.15149
_cell_angle_alpha  89.52745
_cell_angle_beta   90.00000
_cell_angle_gamma  121.79647
_cell_volume       691.02815
_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 0.78429 0.00000 1.00000 1.00000
  La2 La 0.21571 1.00000 0.00000 1.00000
  Pm1 Pm 0.24930 0.49860 0.51364 1.00000
  Pm2 Pm 0.35332 0.70665 0.07798 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.64668 0.29335 0.92202 1.00000
  Pm5 Pm 0.75070 0.50140 0.48636 1.00000
  Pr1 Pr 0.83764 0.67528 0.12339 1.00000
  Pr2 Pr 0.03517 0.61753 0.79118 1.00000
  Pr3 Pr 0.58236 0.61753 0.79118 1.00000
  Pr4 Pr 0.16897 0.78928 0.38855 1.00000
  Pr5 Pr 0.62032 0.78928 0.38855 1.00000
  Pr6 Pr 0.44912 0.89823 0.71156 1.00000
  Pr7 Pr 0.55088 0.10177 0.28844 1.00000
  Pr8 Pr 0.83103 0.21072 0.61145 1.00000
  Pr9 Pr 0.37968 0.21072 0.61145 1.00000
  Pr10 Pr 0.96483 0.38247 0.20882 1.00000
  Pr11 Pr 0.41764 0.38247 0.20882 1.00000
  Pr12 Pr 0.16236 0.32472 0.87661 1.00000
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