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La3Sm3Er4

Alexandria ALEX

Alex-ID: agm005688937 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
La3Sm3Er4
Alex-ID
agm005688937
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
344.69
ų
Cell a
3.6616
Å
Cell b
9.7024
Å
Cell c
9.7024
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Sm3Er4
La
3.00 · 30.0%
Sm
3.00 · 30.0%
Er
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0943
eV/atom
Formation energy
0.0875
eV/atom
Corrected total energy
-46.3296
eV
Raw total energy
-46.3296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
11.9450
Total magnetisation
-0.3947
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

SmEr2 La3Sm5 LaEr2

Computed at

2023-06-29 08:51:53.575743

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: agm005688937).

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 agm005688937
data_agm005688937
_cell_length_a     3.66158
_cell_length_b     9.70240
_cell_length_c     9.70240
_cell_angle_alpha  90.00365
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       344.68815
_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 0.50321 0.00095 1.00000
  La2 La 0.00000 0.99905 0.49679 1.00000
  La3 La 0.50000 0.17502 0.82498 1.00000
  Sm1 Sm 0.50000 0.82465 0.17535 1.00000
  Sm2 Sm 0.50000 0.32665 0.32509 1.00000
  Sm3 Sm 0.50000 0.67491 0.67335 1.00000
  Er1 Er 0.00000 0.62191 0.37809 1.00000
  Er2 Er 0.00000 0.38064 0.61936 1.00000
  Er3 Er 0.00000 0.87497 0.88103 1.00000
  Er4 Er 0.00000 0.11897 0.12503 1.00000
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