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LaTh2Mg

Alexandria ALEX

Alex-ID: agm005124754 · Space group: R3m (#160)

Basic Information

Formula
LaTh2Mg
Alex-ID
agm005124754
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
125.83
ų
Cell a
3.4911
Å
Cell b
3.4911
Å
Cell c
12.0911
Å
α angle
81.70
°
β angle
81.70
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTh2Mg
La
1.00 · 25.0%
Th
2.00 · 50.0%
Mg
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1727
eV/atom
Formation energy
0.1132
eV/atom
Corrected total energy
-20.9139
eV
Raw total energy
-20.9139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4382
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_8501_spg160

Decomposition

LaTh4 LaMg3 LaMg

Computed at

2022-07-06 17:58:09.390496

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: agm005124754).

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 agm005124754
data_agm005124754
_cell_length_a     3.49108
_cell_length_b     3.49108
_cell_length_c     12.09114
_cell_angle_alpha  81.69947
_cell_angle_beta   81.69947
_cell_angle_gamma  60.00000
_cell_volume       125.83399
_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 0.50019 0.50019 0.49942 1.00000
  Th1 Th 0.07987 0.07987 0.76039 1.00000
  Th2 Th 0.25339 0.25339 0.23984 1.00000
  Mg1 Mg 0.66655 0.66655 0.00035 1.00000
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