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Ho5(TcO6)2

Alexandria ALEX

Alex-ID: agm005653244 · Space group: C2/m (#12)

Basic Information

Formula
Ho5(TcO6)2
Alex-ID
agm005653244
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.57
ų
Cell a
5.6509
Å
Cell b
6.8027
Å
Cell c
7.5006
Å
α angle
106.25
°
β angle
90.00
°
γ angle
114.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5(TcO6)2
Ho
5.00 · 26.3%
Tc
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.3502
eV/atom
Corrected total energy
-166.7774
eV
Raw total energy
-158.3500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1024
eV
DOS at Fermi level
4.4174
Total magnetisation
0.9313
μB

Additional Information

Prototype ID

A2B5C12_285_spg12

Decomposition

Ho5(TcO6)2

Computed at

2023-06-26 02:37:38.268662

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: agm005653244).

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 agm005653244
data_agm005653244
_cell_length_a     5.65092
_cell_length_b     6.80268
_cell_length_c     7.50064
_cell_angle_alpha  106.24687
_cell_angle_beta   90.00000
_cell_angle_gamma  114.54109
_cell_volume       249.57443
_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 0.30415 0.60829 0.64204 1.00000
  Ho2 Ho 0.31565 0.63130 0.17625 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.68435 0.36870 0.82375 1.00000
  Ho5 Ho 0.69585 0.39171 0.35796 1.00000
  Tc1 Tc 0.78580 0.00000 0.00000 1.00000
  Tc2 Tc 0.21420 0.00000 0.00000 1.00000
  O1 O 0.99870 0.99740 0.20523 1.00000
  O2 O 0.08612 0.66947 0.91556 1.00000
  O3 O 0.58335 0.66947 0.91556 1.00000
  O4 O 0.09798 0.69210 0.42625 1.00000
  O5 O 0.59412 0.69210 0.42625 1.00000
  O6 O 0.49870 0.99740 0.82077 1.00000
  O7 O 0.50130 0.00260 0.17923 1.00000
  O8 O 0.90202 0.30790 0.57375 1.00000
  O9 O 0.40588 0.30790 0.57375 1.00000
  O10 O 0.91388 0.33053 0.08444 1.00000
  O11 O 0.41665 0.33053 0.08444 1.00000
  O12 O 0.00130 0.00260 0.79477 1.00000
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