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Tb3Ho3TcHg2

Alexandria ALEX

Alex-ID: agm033216985 · Space group: P-62m (#189)

Basic Information

Formula
Tb3Ho3TcHg2
Alex-ID
agm033216985
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
242.66
ų
Cell a
8.2900
Å
Cell b
8.2900
Å
Cell c
4.0771
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ho3TcHg2
Tb
3.00 · 33.3%
Ho
3.00 · 33.3%
Tc
1.00 · 11.1%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-0.2501
eV/atom
Corrected total energy
-40.9714
eV
Raw total energy
-40.9714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0556
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_84_spg6

Decomposition

Ho4TcHg Tb2Hg Tb4TcHg

Computed at

2025-01-19 11:01:26

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: agm033216985).

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 agm033216985
data_agm033216985
_cell_length_a     8.29004
_cell_length_b     8.29004
_cell_length_c     4.07705
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       242.65556
_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
  Tb1 Tb 0.60248 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.60248 0.00000 1.00000
  Tb3 Tb 0.39752 0.39752 0.00000 1.00000
  Ho1 Ho 0.75893 0.75893 0.50000 1.00000
  Ho2 Ho 0.00000 0.24107 0.50000 1.00000
  Ho3 Ho 0.24107 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.66667 0.33333 0.50000 1.00000
  Hg2 Hg 0.33333 0.66667 0.50000 1.00000
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