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TbHo5Zn6

Alexandria ALEX

Alex-ID: agm006104875 · Space group: Cmmm (#65)

Basic Information

Formula
TbHo5Zn6
Alex-ID
agm006104875
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
270.37
ų
Cell a
5.0235
Å
Cell b
7.1380
Å
Cell c
7.9476
Å
α angle
90.00
°
β angle
71.58
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo5Zn6
Zn
6.00 · 50.0%
Tb
1.00 · 8.3%
Ho
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3402
eV/atom
Corrected total energy
-39.2763
eV
Raw total energy
-39.2762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
14.4272
Total magnetisation
0.0031
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

TbHo5Zn6

Computed at

2023-09-19 11:46:47.074653

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: agm006104875).

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 agm006104875
data_agm006104875
_cell_length_a     5.02350
_cell_length_b     7.13796
_cell_length_c     7.94755
_cell_angle_alpha  89.99704
_cell_angle_beta   71.57637
_cell_angle_gamma  89.99064
_cell_volume       270.37309
_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
  Zn1 Zn 0.83257 0.74828 0.33488 1.00000
  Zn2 Zn 0.83255 0.25172 0.33488 1.00000
  Zn3 Zn 0.50003 0.25136 0.00000 1.00000
  Zn4 Zn 0.49997 0.74864 1.00000 1.00000
  Zn5 Zn 0.16745 0.74828 0.66512 1.00000
  Zn6 Zn 0.16743 0.25172 0.66512 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.66609 0.50000 0.66782 1.00000
  Ho2 Ho 0.33283 0.00000 0.33435 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Ho4 Ho 0.66717 1.00000 0.66565 1.00000
  Ho5 Ho 0.33391 0.50000 0.33218 1.00000
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