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La2Nd4SmMg

Alexandria ALEX

Alex-ID: agm004863911 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La2Nd4SmMg
Alex-ID
agm004863911
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
270.89
ų
Cell a
5.9319
Å
Cell b
5.9215
Å
Cell c
9.7268
Å
α angle
52.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd4SmMg
La
2.00 · 25.0%
Nd
4.00 · 50.0%
Sm
1.00 · 12.5%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1137
eV/atom
Formation energy
0.0809
eV/atom
Corrected total energy
-34.6153
eV
Raw total energy
-34.6153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3125
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

LaNd3Sm4 La3Nd5 LaNdMg2 Nd

Computed at

2022-07-17 03:22:19.216914

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: agm004863911).

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 agm004863911
data_agm004863911
_cell_length_a     5.93195
_cell_length_b     5.92150
_cell_length_c     9.72678
_cell_angle_alpha  52.45233
_cell_angle_beta   89.99952
_cell_angle_gamma  89.99949
_cell_volume       270.88635
_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 1.00000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.76774 0.73143 1.00000
  Nd2 Nd 1.00000 0.23226 0.26857 1.00000
  Nd3 Nd 0.50000 0.73173 0.26828 1.00000
  Nd4 Nd 0.50000 0.26827 0.73172 1.00000
  Sm1 Sm 0.50000 0.50000 1.00000 1.00000
  Mg1 Mg 0.00000 0.49999 0.50000 1.00000
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