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La2Nd2SmEr2

Alexandria ALEX

Alex-ID: agm023969607 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Nd2SmEr2
Alex-ID
agm023969607
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.73
ų
Cell a
6.2935
Å
Cell b
6.2935
Å
Cell c
8.1686
Å
α angle
82.41
°
β angle
97.59
°
γ angle
131.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd2SmEr2
La
2.00 · 28.6%
Nd
2.00 · 28.6%
Sm
1.00 · 14.3%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
0.0266
eV/atom
Corrected total energy
-33.0623
eV
Raw total energy
-33.0623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2661
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C2D2_136_spg164

Decomposition

LaEr2 La3Nd5 Nd(SmEr3)2 La3NdSm4

Computed at

2025-06-17 17:22:08

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: agm023969607).

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 agm023969607
data_agm023969607
_cell_length_a     6.29354
_cell_length_b     6.29354
_cell_length_c     8.16858
_cell_angle_alpha  82.40589
_cell_angle_beta   97.59411
_cell_angle_gamma  131.50819
_cell_volume       239.73277
_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 0.42918 0.57082 0.77959 1.00000
  La2 La 0.57082 0.42918 0.22041 1.00000
  Nd1 Nd 0.85556 0.14444 0.06928 1.00000
  Nd2 Nd 0.14444 0.85556 0.93072 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.28512 0.71488 0.35932 1.00000
  Er2 Er 0.71488 0.28512 0.64068 1.00000
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