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La2Pm(PrNd)2

Alexandria ALEX

Alex-ID: agm017643106 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Pm(PrNd)2
Alex-ID
agm017643106
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.31
ų
Cell a
8.9117
Å
Cell b
8.9117
Å
Cell c
9.1463
Å
α angle
61.57
°
β angle
118.43
°
γ angle
156.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm(PrNd)2
La
2.00 · 28.6%
Pm
1.00 · 14.3%
Pr
2.00 · 28.6%
Nd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
0.0361
eV/atom
Corrected total energy
-33.4653
eV
Raw total energy
-33.4653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_489_spg2

Decomposition

La3Pr5 La3PrNd4 Pm2Pr Pr

Computed at

2025-06-23 03:16:30

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: agm017643106).

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 agm017643106
data_agm017643106
_cell_length_a     8.91173
_cell_length_b     8.91173
_cell_length_c     9.14627
_cell_angle_alpha  61.57311
_cell_angle_beta   118.42689
_cell_angle_gamma  156.57872
_cell_volume       252.31328
_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 0.64121 0.35879 0.34691 1.00000
  La2 La 0.35879 0.64121 0.65309 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.70628 0.29372 0.79084 1.00000
  Pr2 Pr 0.29372 0.70628 0.20916 1.00000
  Nd1 Nd 0.06988 0.93012 0.92676 1.00000
  Nd2 Nd 0.93012 0.06988 0.07324 1.00000
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