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LaTbMg

Alexandria ALEX

Alex-ID: agm017477293 · Space group: P4mm (#99)

Basic Information

Formula
LaTbMg
Alex-ID
agm017477293
Elements
3
Sites
6
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
185.33
ų
Cell a
3.7752
Å
Cell b
3.7752
Å
Cell c
13.0034
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTbMg
La
2.00 · 33.3%
Tb
2.00 · 33.3%
Mg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
-0.0523
eV/atom
Corrected total energy
-22.6225
eV
Raw total energy
-22.6225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
7.2371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2363_spg6

Decomposition

Tb LaMg

Computed at

2025-04-16 02:30:58

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: agm017477293).

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 agm017477293
data_agm017477293
_cell_length_a     3.77521
_cell_length_b     3.77521
_cell_length_c     13.00341
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.32765
_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 0.00000 0.81228 1.00000
  La2 La 0.50000 0.50000 0.61155 1.00000
  Tb1 Tb 0.50000 0.50000 0.29697 1.00000
  Tb2 Tb 0.50000 0.50000 0.00629 1.00000
  Mg1 Mg 0.00000 0.00000 0.15230 1.00000
  Mg2 Mg 0.00000 0.00000 0.44525 1.00000
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