Navigation

HEAS Data Platform · Materials Science Database

La2Tb6Mg

Alexandria ALEX

Alex-ID: agm005681580 · Space group: C2/m (#12)

Basic Information

Formula
La2Tb6Mg
Alex-ID
agm005681580
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.50
ų
Cell a
5.5708
Å
Cell b
6.7592
Å
Cell c
8.8871
Å
α angle
69.10
°
β angle
108.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb6Mg
La
2.00 · 22.2%
Tb
6.00 · 66.7%
Mg
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1111
eV/atom
Formation energy
0.0843
eV/atom
Corrected total energy
-38.4843
eV
Raw total energy
-38.4843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
13.4497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

LaTb7 La3Tb5 LaMg

Computed at

2023-07-08 17:07:38.707301

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: agm005681580).

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 agm005681580
data_agm005681580
_cell_length_a     5.57080
_cell_length_b     6.75920
_cell_length_c     8.88715
_cell_angle_alpha  69.10053
_cell_angle_beta   108.26538
_cell_angle_gamma  90.00000
_cell_volume       294.50248
_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 0.61190 0.85219 0.22380 1.00000
  La2 La 0.38810 0.14781 0.77620 1.00000
  Tb1 Tb 0.82583 0.55380 0.65167 1.00000
  Tb2 Tb 0.17417 0.44620 0.34833 1.00000
  Tb3 Tb 0.25051 0.85981 0.50103 1.00000
  Tb4 Tb 0.02988 0.21112 0.05976 1.00000
  Tb5 Tb 0.97012 0.78888 0.94024 1.00000
  Tb6 Tb 0.74949 0.14019 0.49897 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
Get direct link