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LaNd7Sm4

Alexandria ALEX

Alex-ID: agm063586676 · Space group: P-1 (#2)

Basic Information

Formula
LaNd7Sm4
Alex-ID
agm063586676
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
420.95
ų
Cell a
6.4062
Å
Cell b
7.4039
Å
Cell c
9.1310
Å
α angle
90.02
°
β angle
103.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd7Sm4
La
1.00 · 8.3%
Nd
7.00 · 58.3%
Sm
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
0.0117
eV/atom
Corrected total energy
-57.0881
eV
Raw total energy
-57.0881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
17.4543
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_415_spg2

Decomposition

LaNd3Sm4 Nd

Computed at

2025-02-27 10:51:45

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: agm063586676).

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 agm063586676
data_agm063586676
_cell_length_a     6.40622
_cell_length_b     7.40388
_cell_length_c     9.13097
_cell_angle_alpha  90.02391
_cell_angle_beta   103.59915
_cell_angle_gamma  89.99583
_cell_volume       420.94845
_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 0.50012 0.24919 0.00065 1.00000
  Nd2 Nd 0.49988 0.75081 0.99935 1.00000
  Nd3 Nd 0.72199 0.24953 0.66631 1.00000
  Nd4 Nd 0.27801 0.75047 0.33369 1.00000
  Nd5 Nd 0.22234 0.50014 0.66704 1.00000
  Nd6 Nd 0.00000 0.50000 0.00000 1.00000
  Nd7 Nd 0.77766 0.49986 0.33296 1.00000
  Sm1 Sm 0.77774 0.00002 0.33349 1.00000
  Sm2 Sm 0.22226 0.99998 0.66651 1.00000
  Sm3 Sm 0.72260 0.75082 0.66669 1.00000
  Sm4 Sm 0.27740 0.24918 0.33331 1.00000
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