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LaNd2Sm4Mg

Alexandria ALEX

Alex-ID: agm004863910 · Space group: Imma (#74)

Basic Information

Formula
LaNd2Sm4Mg
Alex-ID
agm004863910
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
540.61
ų
Cell a
9.5386
Å
Cell b
9.5386
Å
Cell c
11.8516
Å
α angle
128.40
°
β angle
128.40
°
γ angle
88.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd2Sm4Mg
La
2.00 · 12.5%
Nd
4.00 · 25.0%
Sm
8.00 · 50.0%
Mg
2.00 · 12.5%

Energy & Stability

Energy above hull
0.3504
eV/atom
Formation energy
0.3195
eV/atom
Corrected total energy
-64.8104
eV
Raw total energy
-64.8104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
29.9685
Total magnetisation
0.4109
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

LaNd3Sm4 NdSm5 La3NdSm4 LaNdMg2

Computed at

2022-07-17 04:44:30.199209

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: agm004863910).

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 agm004863910
data_agm004863910
_cell_length_a     9.53863
_cell_length_b     9.53863
_cell_length_c     11.85162
_cell_angle_alpha  128.40278
_cell_angle_beta   128.40283
_cell_angle_gamma  88.21321
_cell_volume       540.61281
_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 0.50000 0.50000 0.50000 1.00000
  La2 La 0.99999 0.00000 1.00000 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.50000 0.50000 1.00000 1.00000
  Sm1 Sm 0.24284 0.74500 0.99423 1.00000
  Sm2 Sm 0.75500 0.25716 0.50577 1.00000
  Sm3 Sm 0.24500 0.74283 0.49423 1.00000
  Sm4 Sm 0.75717 0.25500 0.00577 1.00000
  Sm5 Sm 0.76210 0.73233 0.99633 1.00000
  Sm6 Sm 0.76766 0.73790 0.50367 1.00000
  Sm7 Sm 0.23233 0.26211 0.49633 1.00000
  Sm8 Sm 0.23789 0.26767 0.00367 1.00000
  Mg1 Mg 0.00000 0.50000 0.00001 1.00000
  Mg2 Mg 1.00000 0.50000 0.49999 1.00000
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