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Ho4ThTc2

Alexandria ALEX

Alex-ID: agm006074037 · Space group: P2_1/m (#11)

Basic Information

Formula
Ho4ThTc2
Alex-ID
agm006074037
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
362.00
ų
Cell a
6.3212
Å
Cell b
7.9151
Å
Cell c
7.7910
Å
α angle
111.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4ThTc2
Ho
8.00 · 57.1%
Th
2.00 · 14.3%
Tc
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1006
eV/atom
Formation energy
-0.0559
eV/atom
Corrected total energy
-93.7193
eV
Raw total energy
-93.7193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
12.4793
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2589_spg11

Decomposition

Ho2ThTc Ho3Tc HoTc2

Computed at

2023-10-16 09:24:02

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: agm006074037).

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 agm006074037
data_agm006074037
_cell_length_a     6.32115
_cell_length_b     7.91510
_cell_length_c     7.79101
_cell_angle_alpha  111.77217
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       361.99783
_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 0.50164 0.41666 0.76109 1.00000
  Ho2 Ho 0.25000 0.24845 0.32588 1.00000
  Ho3 Ho 0.75000 0.75155 0.67412 1.00000
  Ho4 Ho 0.99836 0.41666 0.76109 1.00000
  Ho5 Ho 0.75000 0.02658 0.39731 1.00000
  Ho6 Ho 0.00164 0.58334 0.23891 1.00000
  Ho7 Ho 0.49836 0.58334 0.23891 1.00000
  Ho8 Ho 0.25000 0.97342 0.60269 1.00000
  Th1 Th 0.25000 0.84014 0.96389 1.00000
  Th2 Th 0.75000 0.15986 0.03611 1.00000
  Tc1 Tc 0.25000 0.23094 0.96599 1.00000
  Tc2 Tc 0.75000 0.76906 0.03401 1.00000
  Tc3 Tc 0.75000 0.38004 0.41973 1.00000
  Tc4 Tc 0.25000 0.61996 0.58027 1.00000
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