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Ho4TlZn2

Alexandria ALEX

Alex-ID: agm005992723 · Space group: R-3m (#166)

Basic Information

Formula
Ho4TlZn2
Alex-ID
agm005992723
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
181.24
ų
Cell a
5.0633
Å
Cell b
5.0633
Å
Cell c
8.6707
Å
α angle
73.02
°
β angle
73.02
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4TlZn2
Ho
4.00 · 57.1%
Tl
1.00 · 14.3%
Zn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1377
eV/atom
Formation energy
-0.1732
eV/atom
Corrected total energy
-24.4492
eV
Raw total energy
-24.4492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6548
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Ho2Zn Ho5Tl3Zn HoZn

Computed at

2023-10-16 12:47:20

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: agm005992723).

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 agm005992723
data_agm005992723
_cell_length_a     5.06328
_cell_length_b     5.06328
_cell_length_c     8.67071
_cell_angle_alpha  73.02370
_cell_angle_beta   73.02370
_cell_angle_gamma  59.99998
_cell_volume       181.23733
_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 0.86771 0.86771 0.39686 1.00000
  Ho2 Ho 0.13229 0.13229 0.60314 1.00000
  Ho3 Ho 0.61374 0.61374 0.15877 1.00000
  Ho4 Ho 0.38626 0.38626 0.84123 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.74780 0.74780 0.75660 1.00000
  Zn2 Zn 0.25220 0.25220 0.24340 1.00000
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