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LaSm4Er7

Alexandria ALEX

Alex-ID: agm006059627 · Space group: P-1 (#2)

Basic Information

Formula
LaSm4Er7
Alex-ID
agm006059627
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
389.63
ų
Cell a
7.0114
Å
Cell b
8.5270
Å
Cell c
8.7172
Å
α angle
89.13
°
β angle
101.22
°
γ angle
50.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSm4Er7
La
1.00 · 8.3%
Sm
4.00 · 33.3%
Er
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0827
eV/atom
Formation energy
0.0775
eV/atom
Corrected total energy
-54.8319
eV
Raw total energy
-54.8319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
17.9184
Total magnetisation
-0.0014
μB

Additional Information

Prototype ID

AB4C7_196_spg2

Decomposition

SmEr2 La3Sm5 LaEr2

Computed at

2023-08-15 23:31:36.043015

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: agm006059627).

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 agm006059627
data_agm006059627
_cell_length_a     7.01135
_cell_length_b     8.52699
_cell_length_c     8.71718
_cell_angle_alpha  89.12798
_cell_angle_beta   101.22072
_cell_angle_gamma  50.81406
_cell_volume       389.63361
_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
  Sm1 Sm 0.57713 0.65311 0.31714 1.00000
  Sm2 Sm 0.42287 0.34689 0.68286 1.00000
  Sm3 Sm 0.78886 0.81528 0.66403 1.00000
  Sm4 Sm 0.21114 0.18472 0.33597 1.00000
  Er1 Er 0.73410 0.51864 0.97692 1.00000
  Er2 Er 0.26590 0.48136 0.02308 1.00000
  Er3 Er 0.94075 0.32527 0.67093 1.00000
  Er4 Er 0.05925 0.67473 0.32907 1.00000
  Er5 Er 0.28658 0.82068 0.63600 1.00000
  Er6 Er 0.50000 0.00000 0.00000 1.00000
  Er7 Er 0.71342 0.17932 0.36400 1.00000
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