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La3(SmEr4)2

Alexandria ALEX

Alex-ID: agm005607486 · Space group: C2/m (#12)

Basic Information

Formula
La3(SmEr4)2
Alex-ID
agm005607486
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
425.99
ų
Cell a
5.5744
Å
Cell b
6.8733
Å
Cell c
12.3107
Å
α angle
68.61
°
β angle
103.09
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(SmEr4)2
La
3.00 · 23.1%
Sm
2.00 · 15.4%
Er
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0933
eV/atom
Formation energy
0.0862
eV/atom
Corrected total energy
-59.6122
eV
Raw total energy
-59.6122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.4126
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_363_spg71

Decomposition

SmEr2 La3Sm5 LaEr2

Computed at

2023-06-18 17:06:28.249882

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: agm005607486).

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 agm005607486
data_agm005607486
_cell_length_a     5.57442
_cell_length_b     6.87326
_cell_length_c     12.31067
_cell_angle_alpha  68.60744
_cell_angle_beta   103.09331
_cell_angle_gamma  90.01577
_cell_volume       425.99397
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.51197 0.27176 0.02412 1.00000
  La3 La 0.48803 0.72824 0.97588 1.00000
  Sm1 Sm 0.77196 0.65002 0.54415 1.00000
  Sm2 Sm 0.22804 0.34998 0.45585 1.00000
  Er1 Er 0.07762 0.44006 0.15524 1.00000
  Er2 Er 0.92238 0.55994 0.84476 1.00000
  Er3 Er 0.17745 0.90503 0.35501 1.00000
  Er4 Er 0.82255 0.09497 0.64499 1.00000
  Er5 Er 0.33234 0.82178 0.66482 1.00000
  Er6 Er 0.37460 0.27944 0.74864 1.00000
  Er7 Er 0.62540 0.72056 0.25136 1.00000
  Er8 Er 0.66766 0.17822 0.33518 1.00000
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