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La5Tb4Mg

Alexandria ALEX

Alex-ID: agm006110187 · Space group: P4/mmm (#123)

Basic Information

Formula
La5Tb4Mg
Alex-ID
agm006110187
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
339.50
ų
Cell a
3.7299
Å
Cell b
3.7299
Å
Cell c
24.4029
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Tb4Mg
La
5.00 · 50.0%
Tb
4.00 · 40.0%
Mg
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
0.0028
eV/atom
Corrected total energy
-44.7331
eV
Raw total energy
-44.7331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_148_spg123

Decomposition

LaTb LaMg

Computed at

2023-10-19 15:45:35

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: agm006110187).

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 agm006110187
data_agm006110187
_cell_length_a     3.72993
_cell_length_b     3.72993
_cell_length_c     24.40286
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       339.50159
_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 0.50000 0.09021 1.00000
  La2 La 0.50000 0.50000 0.29544 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  La4 La 0.50000 0.50000 0.70456 1.00000
  La5 La 0.50000 0.50000 0.90979 1.00000
  Tb1 Tb 0.00000 0.00000 0.19303 1.00000
  Tb2 Tb 0.00000 0.00000 0.39754 1.00000
  Tb3 Tb 0.00000 0.00000 0.60246 1.00000
  Tb4 Tb 0.00000 0.00000 0.80697 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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