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La4Th2Mg

Alexandria ALEX

Alex-ID: agm017828587 · Space group: I4/mmm (#139)

Basic Information

Formula
La4Th2Mg
Alex-ID
agm017828587
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
236.13
ų
Cell a
3.6216
Å
Cell b
3.6216
Å
Cell c
18.1894
Å
α angle
84.22
°
β angle
95.78
°
γ angle
89.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Th2Mg
La
4.00 · 57.1%
Th
2.00 · 28.6%
Mg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-0.0027
eV/atom
Corrected total energy
-36.1681
eV
Raw total energy
-36.1681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0291
eV
DOS at Fermi level
11.7272
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_916_spg65

Decomposition

LaTh4 La LaMg

Computed at

2025-06-24 19:58:38

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: agm017828587).

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 agm017828587
data_agm017828587
_cell_length_a     3.62158
_cell_length_b     3.62158
_cell_length_c     18.18938
_cell_angle_alpha  84.21636
_cell_angle_beta   95.78364
_cell_angle_gamma  89.89445
_cell_volume       236.12940
_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 0.43416 0.56584 0.86879 1.00000
  La2 La 0.56584 0.43416 0.13121 1.00000
  La3 La 0.14516 0.85484 0.29063 1.00000
  La4 La 0.85484 0.14516 0.70937 1.00000
  Th1 Th 0.28401 0.71599 0.56760 1.00000
  Th2 Th 0.71599 0.28401 0.43240 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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