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La2Sm2ErPd2

Alexandria ALEX

Alex-ID: agm017693845 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Sm2ErPd2
Alex-ID
agm017693845
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.25
ų
Cell a
6.6194
Å
Cell b
6.6194
Å
Cell c
9.2830
Å
α angle
64.81
°
β angle
115.19
°
γ angle
146.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm2ErPd2
La
2.00 · 28.6%
Sm
2.00 · 28.6%
Er
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-0.4979
eV/atom
Corrected total energy
-37.7355
eV
Raw total energy
-37.7355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9670
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_14_spg12

Decomposition

Sm3Pd La7Pd3 Sm ErPd

Computed at

2025-04-18 21:04:25

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: agm017693845).

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 agm017693845
data_agm017693845
_cell_length_a     6.61939
_cell_length_b     6.61939
_cell_length_c     9.28295
_cell_angle_alpha  64.80951
_cell_angle_beta   115.19049
_cell_angle_gamma  146.66435
_cell_volume       200.25030
_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 0.65699 0.34301 0.81324 1.00000
  La2 La 0.34301 0.65699 0.18676 1.00000
  Sm1 Sm 0.88483 0.11517 0.56223 1.00000
  Sm2 Sm 0.11517 0.88483 0.43777 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.33897 0.66103 0.77315 1.00000
  Pd2 Pd 0.66103 0.33897 0.22685 1.00000
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