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La5NdMg6

Alexandria ALEX

Alex-ID: agm006113988 · Space group: Cmmm (#65)

Basic Information

Formula
La5NdMg6
Alex-ID
agm006113988
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
370.27
ų
Cell a
5.5850
Å
Cell b
7.9136
Å
Cell c
8.8307
Å
α angle
90.00
°
β angle
71.57
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5NdMg6
Mg
6.00 · 50.0%
Nd
1.00 · 8.3%
La
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.1156
eV/atom
Corrected total energy
-40.3640
eV
Raw total energy
-40.3640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
13.8953
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

La5NdMg6

Computed at

2023-09-17 14:57:03.360217

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: agm006113988).

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 agm006113988
data_agm006113988
_cell_length_a     5.58503
_cell_length_b     7.91358
_cell_length_c     8.83073
_cell_angle_alpha  89.99756
_cell_angle_beta   71.56505
_cell_angle_gamma  89.99229
_cell_volume       370.26810
_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
  Mg1 Mg 0.83476 0.75311 0.33050 1.00000
  Mg2 Mg 0.83474 0.24689 0.33050 1.00000
  Mg3 Mg 0.50002 0.24695 1.00000 1.00000
  Mg4 Mg 0.49998 0.75305 0.00000 1.00000
  Mg5 Mg 0.16526 0.75311 0.66950 1.00000
  Mg6 Mg 0.16524 0.24689 0.66950 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  La1 La 0.66827 0.50000 0.66346 1.00000
  La2 La 0.33348 1.00000 0.33304 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  La4 La 0.66652 0.00000 0.66696 1.00000
  La5 La 0.33173 0.50000 0.33654 1.00000
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