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La2PrSmEr4

Alexandria ALEX

Alex-ID: agm004865299 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2PrSmEr4
Alex-ID
agm004865299
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
527.76
ų
Cell a
7.2309
Å
Cell b
12.3779
Å
Cell c
12.3757
Å
α angle
146.03
°
β angle
106.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PrSmEr4
La
4.00 · 25.0%
Pr
2.00 · 12.5%
Sm
2.00 · 12.5%
Er
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
0.0170
eV/atom
Corrected total energy
-74.9559
eV
Raw total energy
-74.9559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
19.2181
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_446_spg12

Decomposition

La3Pr5 LaEr2 Pr(SmEr3)2 PrSm4

Computed at

2022-07-16 20:23:22.498889

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: agm004865299).

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 agm004865299
data_agm004865299
_cell_length_a     7.23090
_cell_length_b     12.37787
_cell_length_c     12.37573
_cell_angle_alpha  146.03142
_cell_angle_beta   106.96781
_cell_angle_gamma  90.00091
_cell_volume       527.75856
_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 0.50000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  La4 La 0.50000 0.50000 1.00000 1.00000
  Pr1 Pr 0.00000 0.50000 0.00001 1.00000
  Pr2 Pr 1.00000 0.50000 0.49999 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.99999 0.00000 1.00000 1.00000
  Er1 Er 0.24911 0.75058 0.99906 1.00000
  Er2 Er 0.74958 0.25105 0.49953 1.00000
  Er3 Er 0.25042 0.74894 0.50046 1.00000
  Er4 Er 0.75090 0.24942 0.00094 1.00000
  Er5 Er 0.75001 0.75016 0.99864 1.00000
  Er6 Er 0.75042 0.74942 0.50149 1.00000
  Er7 Er 0.24958 0.25059 0.49851 1.00000
  Er8 Er 0.24998 0.24984 0.00136 1.00000
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