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LaNd4(SmEr)2

Alexandria ALEX

Alex-ID: agm004561069 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LaNd4(SmEr)2
Alex-ID
agm004561069
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.78
ų
Cell a
5.1486
Å
Cell b
8.1426
Å
Cell c
8.1296
Å
α angle
107.44
°
β angle
90.00
°
γ angle
108.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd4(SmEr)2
La
1.00 · 11.1%
Nd
4.00 · 44.4%
Sm
2.00 · 22.2%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
0.0239
eV/atom
Corrected total energy
-42.3743
eV
Raw total energy
-42.3743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3262
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D4_212_spg12

Decomposition

La3Nd5 LaNd3Sm4 Nd(SmEr3)2 Nd

Computed at

2022-06-19 16:09:26.551908

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: agm004561069).

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 agm004561069
data_agm004561069
_cell_length_a     5.14858
_cell_length_b     8.14256
_cell_length_c     8.12958
_cell_angle_alpha  107.43858
_cell_angle_beta   90.00000
_cell_angle_gamma  108.43040
_cell_volume       306.77708
_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
  Nd1 Nd 0.77755 0.55510 0.67012 1.00000
  Nd2 Nd 0.22245 0.44490 0.32988 1.00000
  Nd3 Nd 0.55530 0.11060 0.33267 1.00000
  Nd4 Nd 0.44470 0.88940 0.66733 1.00000
  Sm1 Sm 0.88835 0.77671 0.33287 1.00000
  Sm2 Sm 0.11165 0.22329 0.66713 1.00000
  Er1 Er 0.33112 0.66224 0.00144 1.00000
  Er2 Er 0.66888 0.33776 0.99856 1.00000
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