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TbMg5

Alexandria ALEX

Alex-ID: agm002220135 · Space group: P6/mmm (#191)

Basic Information

Formula
TbMg5
Alex-ID
agm002220135
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
151.29
ų
Cell a
4.9150
Å
Cell b
5.9617
Å
Cell c
5.9617
Å
α angle
60.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbMg5
Mg
5.00 · 83.3%
Tb
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
0.0173
eV/atom
Corrected total energy
-12.5018
eV
Raw total energy
-12.5018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6356
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_7_spg191

Decomposition

TbMg3 Mg

Computed at

2018-06-28 10:51:15

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: agm002220135).

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 agm002220135
data_agm002220135
_cell_length_a     4.91500
_cell_length_b     5.96173
_cell_length_c     5.96173
_cell_angle_alpha  60.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       151.28623
_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
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.33333 0.33333 1.00000
  Mg3 Mg 0.00000 0.66667 0.66667 1.00000
  Mg4 Mg 0.50000 0.00000 0.50000 1.00000
  Mg5 Mg 0.50000 0.50000 0.00000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
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