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LaNd2Sm5Mg

Alexandria ALEX

Alex-ID: agm005163476 · Space group: Cmcm (#63)

Basic Information

Formula
LaNd2Sm5Mg
Alex-ID
agm005163476
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
613.47
ų
Cell a
5.5846
Å
Cell b
10.4919
Å
Cell c
10.8618
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd2Sm5Mg
La
2.00 · 11.1%
Nd
4.00 · 22.2%
Sm
10.00 · 55.6%
Mg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1197
eV/atom
Formation energy
0.0921
eV/atom
Corrected total energy
-77.7116
eV
Raw total energy
-77.7116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
28.5432
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

LaNd3Sm4 NdSm5 La3NdSm4 LaNdMg2

Computed at

2023-01-16 06:11:36.417052

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: agm005163476).

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 agm005163476
data_agm005163476
_cell_length_a     5.58456
_cell_length_b     10.49195
_cell_length_c     10.86183
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.43443
_cell_volume       613.47388
_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 0.79650 0.59299 0.50833 1.00000
  La2 La 0.20350 0.40701 0.00833 1.00000
  Nd1 Nd 0.88496 0.76992 0.79961 1.00000
  Nd2 Nd 0.11485 0.22970 0.71717 1.00000
  Nd3 Nd 0.11504 0.23008 0.29961 1.00000
  Nd4 Nd 0.88515 0.77030 0.21717 1.00000
  Sm1 Sm 0.38480 0.76960 0.00838 1.00000
  Sm2 Sm 0.70996 0.41992 0.80734 1.00000
  Sm3 Sm 0.49971 0.99941 0.75805 1.00000
  Sm4 Sm 0.29014 0.58028 0.70907 1.00000
  Sm5 Sm 0.98678 0.97356 0.50821 1.00000
  Sm6 Sm 0.61520 0.23040 0.50838 1.00000
  Sm7 Sm 0.29004 0.58008 0.30734 1.00000
  Sm8 Sm 0.50029 0.00059 0.25805 1.00000
  Sm9 Sm 0.70986 0.41972 0.20907 1.00000
  Sm10 Sm 0.01322 0.02644 0.00821 1.00000
  Mg1 Mg 0.59371 0.18741 0.00782 1.00000
  Mg2 Mg 0.40629 0.81259 0.50782 1.00000
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