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La2Nd3Sm7

Alexandria ALEX

Alex-ID: agm024836633 · Space group: C2/m (#12)

Basic Information

Formula
La2Nd3Sm7
Alex-ID
agm024836633
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
417.12
ų
Cell a
17.7651
Å
Cell b
17.7651
Å
Cell c
6.3448
Å
α angle
86.53
°
β angle
93.47
°
γ angle
167.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd3Sm7
La
2.00 · 16.7%
Nd
3.00 · 25.0%
Sm
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
0.0133
eV/atom
Corrected total energy
-57.0765
eV
Raw total energy
-57.0765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
16.8059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_104_spg10

Decomposition

LaNd3Sm4 NdSm5 La3NdSm4

Computed at

2024-12-03 09:12:23

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: agm024836633).

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 agm024836633
data_agm024836633
_cell_length_a     17.76513
_cell_length_b     17.76513
_cell_length_c     6.34476
_cell_angle_alpha  86.53333
_cell_angle_beta   93.46667
_cell_angle_gamma  167.95399
_cell_volume       417.12258
_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 0.66569 0.33431 0.05671 1.00000
  La2 La 0.33431 0.66569 0.94329 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.16613 0.83387 0.55565 1.00000
  Nd3 Nd 0.83387 0.16613 0.44435 1.00000
  Sm1 Sm 0.25001 0.74999 0.24918 1.00000
  Sm2 Sm 0.74999 0.25001 0.75082 1.00000
  Sm3 Sm 0.58247 0.41753 0.36167 1.00000
  Sm4 Sm 0.00000 0.00000 0.50000 1.00000
  Sm5 Sm 0.41753 0.58247 0.63833 1.00000
  Sm6 Sm 0.91751 0.08249 0.13711 1.00000
  Sm7 Sm 0.08249 0.91751 0.86289 1.00000
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