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La4Nd6Mg

Alexandria ALEX

Alex-ID: agm006102709 · Space group: I-42m (#121)

Basic Information

Formula
La4Nd6Mg
Alex-ID
agm006102709
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
392.81
ų
Cell a
9.7908
Å
Cell b
9.7908
Å
Cell c
9.7908
Å
α angle
58.67
°
β angle
139.46
°
γ angle
139.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Nd6Mg
La
4.00 · 36.4%
Nd
6.00 · 54.5%
Mg
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2624
eV/atom
Formation energy
0.2356
eV/atom
Corrected total energy
-47.3471
eV
Raw total energy
-47.3471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0350
eV
DOS at Fermi level
16.1342
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB4C6_73_spg8

Decomposition

La3Nd5 LaNdMg2 LaNd

Computed at

2023-10-06 15:21:00

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: agm006102709).

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 agm006102709
data_agm006102709
_cell_length_a     9.79079
_cell_length_b     9.79079
_cell_length_c     9.79079
_cell_angle_alpha  58.67451
_cell_angle_beta   139.45975
_cell_angle_gamma  139.45976
_cell_volume       392.80554
_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 1.00000 0.64147 0.99624 1.00000
  La2 La 0.35478 0.35853 0.35853 1.00000
  La3 La 0.00000 0.99624 0.64147 1.00000
  La4 La 0.64522 0.00376 0.00376 1.00000
  Nd1 Nd 1.00000 0.77640 0.45415 1.00000
  Nd2 Nd 0.00000 0.45415 0.77640 1.00000
  Nd3 Nd 0.32226 0.54585 0.54585 1.00000
  Nd4 Nd 0.50000 0.50000 0.00000 1.00000
  Nd5 Nd 0.67774 0.22360 0.22360 1.00000
  Nd6 Nd 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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