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HoGaTc

Alexandria ALEX

Alex-ID: agm005697014 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
HoGaTc
Alex-ID
agm005697014
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
111.22
ų
Cell a
5.3309
Å
Cell b
5.3759
Å
Cell c
5.3759
Å
α angle
62.35
°
β angle
60.28
°
γ angle
60.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoGaTc
Ho
2.00 · 33.3%
Ga
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4588
eV/atom
Corrected total energy
-38.7047
eV
Raw total energy
-38.7047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0274
eV
DOS at Fermi level
3.6492
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

HoGaTc

Computed at

2023-06-17 10:17:43.635579

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: agm005697014).

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 agm005697014
data_agm005697014
_cell_length_a     5.33088
_cell_length_b     5.37594
_cell_length_c     5.37594
_cell_angle_alpha  62.35413
_cell_angle_beta   60.27688
_cell_angle_gamma  60.27688
_cell_volume       111.22426
_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 0.88535 0.36465 0.36465 1.00000
  Ho2 Ho 0.11465 0.63535 0.63535 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 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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