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HoZnTc

Alexandria ALEX

Alex-ID: agm005697148 · Space group: Imma (#74)

Basic Information

Formula
HoZnTc
Alex-ID
agm005697148
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
110.31
ų
Cell a
5.2328
Å
Cell b
5.4276
Å
Cell c
5.4276
Å
α angle
59.33
°
β angle
61.18
°
γ angle
61.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoZnTc
Ho
2.00 · 33.3%
Zn
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.2724
eV/atom
Corrected total energy
-34.0798
eV
Raw total energy
-34.0798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
3.9020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

HoZn2 Ho2ZnTc3

Computed at

2023-06-18 14:57:59.571848

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: agm005697148).

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 agm005697148
data_agm005697148
_cell_length_a     5.23277
_cell_length_b     5.42763
_cell_length_c     5.42763
_cell_angle_alpha  59.32861
_cell_angle_beta   61.18062
_cell_angle_gamma  61.18062
_cell_volume       110.31491
_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 0.88195 0.36805 0.36805 1.00000
  Ho2 Ho 0.11805 0.63195 0.63195 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.00000 0.00000 1.00000
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