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Tb5Ho5Mg2

Alexandria ALEX

Alex-ID: agm005652922 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Ho5Mg2
Alex-ID
agm005652922
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
363.39
ų
Cell a
4.9711
Å
Cell b
10.4477
Å
Cell c
7.8351
Å
α angle
72.46
°
β angle
71.51
°
γ angle
76.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Ho5Mg2
Tb
5.00 · 41.7%
Ho
5.00 · 41.7%
Mg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0505
eV/atom
Formation energy
0.0159
eV/atom
Corrected total energy
-49.0522
eV
Raw total energy
-49.0522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
16.6046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Tb2Ho7 TbHoMg Tb2Ho

Computed at

2023-06-19 03:30:38.407195

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: agm005652922).

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 agm005652922
data_agm005652922
_cell_length_a     4.97106
_cell_length_b     10.44769
_cell_length_c     7.83514
_cell_angle_alpha  72.46310
_cell_angle_beta   71.50521
_cell_angle_gamma  76.23738
_cell_volume       363.38852
_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 0.91775 0.74756 0.41694 1.00000
  Tb2 Tb 0.25134 0.74455 0.75278 1.00000
  Tb3 Tb 0.74866 0.25545 0.24722 1.00000
  Tb4 Tb 0.08225 0.25244 0.58306 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.41521 0.25453 0.91506 1.00000
  Ho3 Ho 0.33376 0.99841 0.33407 1.00000
  Ho4 Ho 0.66624 0.00159 0.66593 1.00000
  Ho5 Ho 0.58479 0.74547 0.08494 1.00000
  Mg1 Mg 0.83229 0.49984 0.83558 1.00000
  Mg2 Mg 0.16771 0.50016 0.16442 1.00000
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