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La2Sm2Er7

Alexandria ALEX

Alex-ID: agm005569072 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Sm2Er7
Alex-ID
agm005569072
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
366.27
ų
Cell a
8.1031
Å
Cell b
10.4438
Å
Cell c
8.1031
Å
α angle
126.15
°
β angle
88.50
°
γ angle
53.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm2Er7
La
2.00 · 18.2%
Sm
2.00 · 18.2%
Er
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1583
eV/atom
Formation energy
0.1516
eV/atom
Corrected total energy
-49.5740
eV
Raw total energy
-49.5740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.2358
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A2B2C7_236_spg12

Decomposition

SmEr2 La3Sm5 LaEr2

Computed at

2023-06-04 22:21:47.720903

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: agm005569072).

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 agm005569072
data_agm005569072
_cell_length_a     8.10311
_cell_length_b     10.44376
_cell_length_c     8.10311
_cell_angle_alpha  126.14661
_cell_angle_beta   88.50288
_cell_angle_gamma  53.85340
_cell_volume       366.26778
_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 0.21158 0.68768 0.78842 1.00000
  La2 La 0.78842 0.31232 0.21158 1.00000
  Sm1 Sm 0.70950 1.00000 0.70950 1.00000
  Sm2 Sm 0.29050 0.00000 0.29050 1.00000
  Er1 Er 0.23323 0.67877 0.24498 1.00000
  Er2 Er 0.75502 0.67877 0.76677 1.00000
  Er3 Er 0.65601 0.07327 0.34399 1.00000
  Er4 Er 0.00000 0.50000 0.00000 1.00000
  Er5 Er 0.34399 0.92673 0.65601 1.00000
  Er6 Er 0.76677 0.32123 0.75502 1.00000
  Er7 Er 0.24498 0.32123 0.23323 1.00000
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