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TbHoMg6

Alexandria ALEX

Alex-ID: agm003772452 · Space group: Amm2 (#38)

Basic Information

Formula
TbHoMg6
Alex-ID
agm003772452
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
201.96
ų
Cell a
5.0847
Å
Cell b
6.5628
Å
Cell c
6.5628
Å
α angle
112.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHoMg6
Tb
1.00 · 12.5%
Ho
1.00 · 12.5%
Mg
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-0.0703
eV/atom
Corrected total energy
-19.3405
eV
Raw total energy
-19.3405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
5.2206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_153_spg38

Decomposition

TbHoMg6

Computed at

2022-04-20 03:49:37.456213

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: agm003772452).

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 agm003772452
data_agm003772452
_cell_length_a     5.08475
_cell_length_b     6.56279
_cell_length_c     6.56279
_cell_angle_alpha  112.74986
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.96303
_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
  Tb1 Tb 0.00000 0.11834 0.88166 1.00000
  Ho1 Ho 0.50000 0.38187 0.61813 1.00000
  Mg1 Mg 0.00000 0.06775 0.36771 1.00000
  Mg2 Mg 0.00000 0.63229 0.93225 1.00000
  Mg3 Mg 0.00000 0.58120 0.41880 1.00000
  Mg4 Mg 0.50000 0.43270 0.13253 1.00000
  Mg5 Mg 0.50000 0.86747 0.56730 1.00000
  Mg6 Mg 0.50000 0.91805 0.08195 1.00000
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