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Tb5HoMg6

Alexandria ALEX

Alex-ID: agm064339098 · Space group: Immm (#71)

Basic Information

Formula
Tb5HoMg6
Alex-ID
agm064339098
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
328.06
ų
Cell a
9.2987
Å
Cell b
9.2987
Å
Cell c
9.2987
Å
α angle
146.32
°
β angle
132.05
°
γ angle
59.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5HoMg6
Tb
5.00 · 41.7%
Ho
1.00 · 8.3%
Mg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-0.0829
eV/atom
Corrected total energy
-38.3030
eV
Raw total energy
-38.3030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
15.8688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

TbHoMg2 TbMg

Computed at

2024-11-07 22:19:17.021459

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: agm064339098).

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 agm064339098
data_agm064339098
_cell_length_a     9.29873
_cell_length_b     9.29873
_cell_length_c     9.29873
_cell_angle_alpha  146.32078
_cell_angle_beta   132.05178
_cell_angle_gamma  59.87042
_cell_volume       328.06179
_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 0.16645 0.16645 0.00000 1.00000
  Tb2 Tb 0.33316 0.83316 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Tb4 Tb 0.66684 0.16684 0.50000 1.00000
  Tb5 Tb 0.83355 0.83355 0.00000 1.00000
  Ho1 Ho 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.58408 0.33367 0.25041 1.00000
  Mg2 Mg 0.08326 0.33367 0.74959 1.00000
  Mg3 Mg 0.75086 0.00000 0.75086 1.00000
  Mg4 Mg 0.24914 0.00000 0.24914 1.00000
  Mg5 Mg 0.91674 0.66633 0.25041 1.00000
  Mg6 Mg 0.41592 0.66633 0.74959 1.00000
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