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La2Tb4Mg

Alexandria ALEX

Alex-ID: agm005900751 · Space group: P-42m (#111)

Alexandria Database API

Basic Information

Formula
La2Tb4Mg
Alex-ID
agm005900751
Elements
3
Sites
7
Space group
P-42m (#111)
Crystal system
tetragonal
Volume
253.35
ų
Cell a
4.6882
Å
Cell b
4.6882
Å
Cell c
11.5269
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb4Mg
La
2.00 · 28.6%
Tb
4.00 · 57.1%
Mg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.5966
eV/atom
Formation energy
0.5625
eV/atom
Corrected total energy
-26.0415
eV
Raw total energy
-26.0415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
13.5971
Total magnetisation
0.1759
μB

Additional Information

Prototype ID

AB2C4_2515_spg111

Decomposition

LaTb7 La3Tb5 LaMg

Computed at

2023-10-13 19:31:42

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: agm005900751).

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 agm005900751
data_agm005900751
_cell_length_a     4.68818
_cell_length_b     4.68819
_cell_length_c     11.52685
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       253.34968
_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 0.50000 0.00000 0.50000 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
  Tb1 Tb 0.74517 0.25483 0.76676 1.00000
  Tb2 Tb 0.25483 0.25483 0.23324 1.00000
  Tb3 Tb 0.25483 0.74517 0.76676 1.00000
  Tb4 Tb 0.74517 0.74517 0.23324 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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