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LaNd5Sm12

Alexandria ALEX

Alex-ID: agm006065415 · Space group: C2/m (#12)

Basic Information

Formula
LaNd5Sm12
Alex-ID
agm006065415
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
620.81
ų
Cell a
10.9643
Å
Cell b
10.9575
Å
Cell c
6.3228
Å
α angle
106.61
°
β angle
90.00
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd5Sm12
La
1.00 · 5.6%
Nd
5.00 · 27.8%
Sm
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
0.0199
eV/atom
Corrected total energy
-85.1135
eV
Raw total energy
-85.1135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
24.8036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_40_spg12

Decomposition

Nd3Sm5 LaNd3Sm4 NdSm5

Computed at

2023-08-10 14:34:21.201402

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: agm006065415).

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 agm006065415
data_agm006065415
_cell_length_a     10.96426
_cell_length_b     10.95751
_cell_length_c     6.32277
_cell_angle_alpha  106.61262
_cell_angle_beta   90.00217
_cell_angle_gamma  59.97621
_cell_volume       620.80910
_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 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.16715 0.66598 0.49908 1.00000
  Nd3 Nd 0.83286 0.33402 0.50092 1.00000
  Nd4 Nd 0.66691 0.66631 0.00024 1.00000
  Nd5 Nd 0.33310 0.33369 0.99976 1.00000
  Sm1 Sm 0.83213 0.99998 0.50028 1.00000
  Sm2 Sm 0.16787 0.00003 0.49972 1.00000
  Sm3 Sm 0.66635 0.00000 0.00027 1.00000
  Sm4 Sm 0.33366 0.00000 0.99973 1.00000
  Sm5 Sm 0.33490 0.66552 0.99917 1.00000
  Sm6 Sm 0.99976 0.66559 0.99956 1.00000
  Sm7 Sm 0.00025 0.33442 0.00044 1.00000
  Sm8 Sm 0.66511 0.33449 0.00083 1.00000
  Sm9 Sm 0.50037 0.33323 0.49930 1.00000
  Sm10 Sm 0.83370 0.66681 0.50106 1.00000
  Sm11 Sm 0.16630 0.33320 0.49894 1.00000
  Sm12 Sm 0.49964 0.66678 0.50069 1.00000
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