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Ho6MgTc2

Alexandria ALEX

Alex-ID: agm005705601 · Space group: Immm (#71)

Basic Information

Formula
Ho6MgTc2
Alex-ID
agm005705601
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
473.87
ų
Cell a
8.5202
Å
Cell b
8.5202
Å
Cell c
8.5202
Å
α angle
104.89
°
β angle
111.76
°
γ angle
111.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6MgTc2
Ho
12.00 · 66.7%
Mg
2.00 · 11.1%
Tc
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0458
eV/atom
Formation energy
-0.0722
eV/atom
Corrected total energy
-100.8942
eV
Raw total energy
-100.8942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
20.8345
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Ho6Mg5Tc Ho3Tc HoTc2

Computed at

2023-07-08 17:30:56.693901

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: agm005705601).

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 agm005705601
data_agm005705601
_cell_length_a     8.52016
_cell_length_b     8.52015
_cell_length_c     8.52016
_cell_angle_alpha  104.89458
_cell_angle_beta   111.75858
_cell_angle_gamma  111.85520
_cell_volume       473.86992
_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 0.52666 0.71695 0.80972 1.00000
  Ho2 Ho 0.47334 0.28305 0.19028 1.00000
  Ho3 Ho 0.09277 0.28305 0.80972 1.00000
  Ho4 Ho 0.90723 0.71695 0.19028 1.00000
  Ho5 Ho 0.78612 0.76498 0.55110 1.00000
  Ho6 Ho 0.21388 0.23502 0.44890 1.00000
  Ho7 Ho 0.21388 0.76498 0.97886 1.00000
  Ho8 Ho 0.78612 0.23502 0.02114 1.00000
  Ho9 Ho 0.70404 0.39009 0.68606 1.00000
  Ho10 Ho 0.29596 0.60991 0.31394 1.00000
  Ho11 Ho 0.29596 0.98202 0.68606 1.00000
  Ho12 Ho 0.70404 0.01798 0.31394 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.38492 0.88492 1.00000
  Tc2 Tc 0.50000 0.61508 0.11508 1.00000
  Tc3 Tc 0.63065 0.00000 0.63065 1.00000
  Tc4 Tc 0.36935 1.00000 0.36935 1.00000
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