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La2Nd2ThMg5

Alexandria ALEX

Alex-ID: agm005143976 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
La2Nd2ThMg5
Alex-ID
agm005143976
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
602.99
ų
Cell a
5.2481
Å
Cell b
10.7190
Å
Cell c
10.7190
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd2ThMg5
La
4.00 · 20.0%
Nd
4.00 · 20.0%
Th
2.00 · 10.0%
Mg
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1688
eV/atom
Formation energy
0.0591
eV/atom
Corrected total energy
-68.4075
eV
Raw total energy
-68.4075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.6237
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

LaMg3 LaNd2Mg3 LaNdMg2 Th

Computed at

2022-07-14 23:27:59.291139

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: agm005143976).

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 agm005143976
data_agm005143976
_cell_length_a     5.24811
_cell_length_b     10.71899
_cell_length_c     10.71899
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       602.99099
_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 0.67545 0.17545 1.00000
  La2 La 0.00000 0.32455 0.82455 1.00000
  La3 La 0.00000 0.17545 0.32455 1.00000
  La4 La 0.00000 0.82455 0.67545 1.00000
  Nd1 Nd 0.00000 0.12408 0.62408 1.00000
  Nd2 Nd 0.00000 0.87592 0.37592 1.00000
  Nd3 Nd 0.00000 0.62408 0.87592 1.00000
  Nd4 Nd 0.00000 0.37592 0.12408 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.50000 0.19436 0.07514 1.00000
  Mg2 Mg 0.50000 0.80564 0.92486 1.00000
  Mg3 Mg 0.50000 0.07514 0.80564 1.00000
  Mg4 Mg 0.50000 0.69436 0.42486 1.00000
  Mg5 Mg 0.50000 0.92486 0.19436 1.00000
  Mg6 Mg 0.50000 0.30564 0.57514 1.00000
  Mg7 Mg 0.50000 0.57514 0.69436 1.00000
  Mg8 Mg 0.50000 0.42486 0.30564 1.00000
  Mg9 Mg 0.50000 0.50000 0.00000 1.00000
  Mg10 Mg 0.50000 0.00000 0.50000 1.00000
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