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LaTb5Mg3

Alexandria ALEX

Alex-ID: agm003567982 · Space group: P6_3/mcm (#193)

Basic Information

Formula
LaTb5Mg3
Alex-ID
agm003567982
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
544.54
ų
Cell a
7.0315
Å
Cell b
9.4566
Å
Cell c
9.4563
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb5Mg3
La
2.00 · 11.1%
Tb
10.00 · 55.6%
Mg
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0866
eV/atom
Formation energy
0.0193
eV/atom
Corrected total energy
-65.3977
eV
Raw total energy
-65.3977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0245
eV
DOS at Fermi level
19.7418
Total magnetisation
-0.0012
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

La2TbMg3 Tb2Mg Tb

Computed at

2022-03-25 01:01:51.371013

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: agm003567982).

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 agm003567982
data_agm003567982
_cell_length_a     7.03150
_cell_length_b     9.45662
_cell_length_c     9.45627
_cell_angle_alpha  120.00124
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       544.53897
_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 0.00000 1.00000
  La2 La 0.50000 0.00000 0.00000 1.00000
  Tb1 Tb 0.00000 0.66665 0.33331 1.00000
  Tb2 Tb 0.50000 0.33335 0.66670 1.00000
  Tb3 Tb 0.00000 0.33335 0.66670 1.00000
  Tb4 Tb 0.50000 0.66665 0.33331 1.00000
  Tb5 Tb 0.75000 0.66131 0.66130 1.00000
  Tb6 Tb 0.75000 0.00001 0.33870 1.00000
  Tb7 Tb 0.75000 0.33869 1.00000 1.00000
  Tb8 Tb 0.25000 0.33869 0.33870 1.00000
  Tb9 Tb 0.25000 0.99999 0.66130 1.00000
  Tb10 Tb 0.25000 0.66131 0.00000 1.00000
  Mg1 Mg 0.75000 0.33455 0.33456 1.00000
  Mg2 Mg 0.75000 1.00000 0.66544 1.00000
  Mg3 Mg 0.75000 0.66543 0.00000 1.00000
  Mg4 Mg 0.25000 0.66545 0.66544 1.00000
  Mg5 Mg 0.25000 0.00000 0.33456 1.00000
  Mg6 Mg 0.25000 0.33457 1.00000 1.00000
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