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Tb6HoMg

Alexandria ALEX

Alex-ID: agm005752207 · Space group: C2/m (#12)

Basic Information

Formula
Tb6HoMg
Alex-ID
agm005752207
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.16
ų
Cell a
5.0050
Å
Cell b
6.0754
Å
Cell c
9.2924
Å
α angle
77.50
°
β angle
74.38
°
γ angle
65.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6HoMg
Tb
6.00 · 75.0%
Ho
1.00 · 12.5%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0495
eV/atom
Formation energy
0.0237
eV/atom
Corrected total energy
-33.7778
eV
Raw total energy
-33.7778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_274_spg12

Decomposition

Tb5Ho Tb2Ho Tb2Mg

Computed at

2023-07-24 23:30:42.928109

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: agm005752207).

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 agm005752207
data_agm005752207
_cell_length_a     5.00504
_cell_length_b     6.07537
_cell_length_c     9.29240
_cell_angle_alpha  77.50213
_cell_angle_beta   74.37626
_cell_angle_gamma  65.67524
_cell_volume       246.16357
_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 0.25019 0.87233 0.62731 1.00000
  Tb2 Tb 0.50165 0.24694 0.74979 1.00000
  Tb3 Tb 0.24542 0.38549 0.12365 1.00000
  Tb4 Tb 0.49835 0.75306 0.25021 1.00000
  Tb5 Tb 0.74981 0.12767 0.37269 1.00000
  Tb6 Tb 0.75458 0.61451 0.87635 1.00000
  Ho1 Ho 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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