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Ho3TlZn2

Alexandria ALEX

Alex-ID: agm033762654 · Space group: Cmmm (#65)

Basic Information

Formula
Ho3TlZn2
Alex-ID
agm033762654
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
144.34
ų
Cell a
8.1815
Å
Cell b
8.1815
Å
Cell c
3.5955
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3TlZn2
Ho
3.00 · 50.0%
Tl
1.00 · 16.7%
Zn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-0.3307
eV/atom
Corrected total energy
-20.6428
eV
Raw total energy
-20.6428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
4.5618
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5283_spg1

Decomposition

HoZn2 Ho5Tl3Zn HoZn

Computed at

2025-04-15 11:07:40

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: agm033762654).

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 agm033762654
data_agm033762654
_cell_length_a     8.18152
_cell_length_b     8.18152
_cell_length_c     3.59550
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.14841
_cell_volume       144.34215
_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
  Ho2 Ho 0.67522 0.32478 0.00000 1.00000
  Ho3 Ho 0.32478 0.67522 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.16884 0.83116 0.50000 1.00000
  Zn2 Zn 0.83116 0.16884 0.50000 1.00000
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