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Tb5HoMg6

Alexandria ALEX

Alex-ID: agm006114581 · Space group: Cmmm (#65)

Basic Information

Formula
Tb5HoMg6
Alex-ID
agm006114581
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
327.90
ų
Cell a
5.3766
Å
Cell b
7.5643
Å
Cell c
8.4978
Å
α angle
90.00
°
β angle
71.58
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.0833
eV/atom
Corrected total energy
-38.3070
eV
Raw total energy
-38.3070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1145
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

TbHoMg2 TbMg

Computed at

2023-09-17 16:47:38.145010

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: agm006114581).

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 agm006114581
data_agm006114581
_cell_length_a     5.37656
_cell_length_b     7.56430
_cell_length_c     8.49782
_cell_angle_alpha  90.00084
_cell_angle_beta   71.57833
_cell_angle_gamma  90.00274
_cell_volume       327.89583
_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 0.83481 0.75052 0.33310 1.00000
  Mg2 Mg 0.83481 0.24948 0.33310 1.00000
  Mg3 Mg 0.49999 0.24964 0.00000 1.00000
  Mg4 Mg 0.50001 0.75036 1.00000 1.00000
  Mg5 Mg 0.16519 0.75052 0.66690 1.00000
  Mg6 Mg 0.16519 0.24948 0.66690 1.00000
  Tb1 Tb 0.66608 0.50000 0.66610 1.00000
  Tb2 Tb 0.33481 1.00000 0.33216 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.66519 0.00000 0.66784 1.00000
  Tb5 Tb 0.33392 0.50000 0.33390 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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