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La2Sm4Er

Alexandria ALEX

Alex-ID: agm024477251 · Space group: C2/m (#12)

Basic Information

Formula
La2Sm4Er
Alex-ID
agm024477251
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.02
ų
Cell a
6.3189
Å
Cell b
6.3189
Å
Cell c
8.1292
Å
α angle
82.54
°
β angle
97.46
°
γ angle
131.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm4Er
La
2.00 · 28.6%
Sm
4.00 · 57.1%
Er
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
0.0257
eV/atom
Corrected total energy
-33.1320
eV
Raw total energy
-33.1320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3819
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C4_190_spg87

Decomposition

SmEr2 La3Sm5 Sm

Computed at

2025-06-20 01:23:28

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: agm024477251).

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 agm024477251
data_agm024477251
_cell_length_a     6.31887
_cell_length_b     6.31887
_cell_length_c     8.12921
_cell_angle_alpha  82.53690
_cell_angle_beta   97.46310
_cell_angle_gamma  131.66199
_cell_volume       240.01970
_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 0.85730 0.14270 0.07516 1.00000
  La2 La 0.14270 0.85730 0.92484 1.00000
  Sm1 Sm 0.28452 0.71548 0.36135 1.00000
  Sm2 Sm 0.71548 0.28452 0.63865 1.00000
  Sm3 Sm 0.42987 0.57013 0.78215 1.00000
  Sm4 Sm 0.57013 0.42987 0.21785 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
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