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Ho(TmZn3)2

Alexandria ALEX

Alex-ID: agm017362419 · Space group: R-3m (#166)

Basic Information

Formula
Ho(TmZn3)2
Alex-ID
agm017362419
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
177.48
ų
Cell a
5.6321
Å
Cell b
5.6321
Å
Cell c
5.6321
Å
α angle
86.13
°
β angle
86.13
°
γ angle
86.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(TmZn3)2
Ho
1.00 · 11.1%
Tm
2.00 · 22.2%
Zn
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.3768
eV/atom
Corrected total energy
-24.5822
eV
Raw total energy
-24.5822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_172_spg148

Decomposition

HoZn2 TmZn2

Computed at

2025-01-03 22:04:00

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: agm017362419).

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 agm017362419
data_agm017362419
_cell_length_a     5.63205
_cell_length_b     5.63205
_cell_length_c     5.63205
_cell_angle_alpha  86.12637
_cell_angle_beta   86.12637
_cell_angle_gamma  86.12637
_cell_volume       177.47713
_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
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.66631 0.66631 0.66631 1.00000
  Tm2 Tm 0.33369 0.33369 0.33369 1.00000
  Zn1 Zn 0.50000 0.16697 0.83303 1.00000
  Zn2 Zn 0.16697 0.83303 0.50000 1.00000
  Zn3 Zn 0.50000 0.83303 0.16697 1.00000
  Zn4 Zn 0.16697 0.50000 0.83303 1.00000
  Zn5 Zn 0.83303 0.16697 0.50000 1.00000
  Zn6 Zn 0.83303 0.50000 0.16697 1.00000
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