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Ho3TlTc

Alexandria ALEX

Alex-ID: agm005802449 · Space group: Fmmm (#69)

Basic Information

Formula
Ho3TlTc
Alex-ID
agm005802449
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
259.21
ų
Cell a
5.8660
Å
Cell b
5.8660
Å
Cell c
8.7430
Å
α angle
102.28
°
β angle
102.27
°
γ angle
111.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3TlTc
Ho
6.00 · 60.0%
Tl
2.00 · 20.0%
Tc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-0.1864
eV/atom
Corrected total energy
-54.7994
eV
Raw total energy
-54.7994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
8.5204
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_6933_spg2

Decomposition

Ho4TlTc Ho5Tl4 HoTc2

Computed at

2023-07-06 00:59:50.304962

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: agm005802449).

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 agm005802449
data_agm005802449
_cell_length_a     5.86601
_cell_length_b     5.86600
_cell_length_c     8.74299
_cell_angle_alpha  102.27732
_cell_angle_beta   102.27207
_cell_angle_gamma  111.48537
_cell_volume       259.20745
_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 0.29967 0.79967 0.09934 1.00000
  Ho2 Ho 0.70033 0.20033 0.90066 1.00000
  Ho3 Ho 0.07643 0.19779 0.27421 1.00000
  Ho4 Ho 0.92357 0.80221 0.72579 1.00000
  Ho5 Ho 0.69777 0.57646 0.27423 1.00000
  Ho6 Ho 0.30223 0.42354 0.72577 1.00000
  Tl1 Tl 0.71483 0.21483 0.50000 1.00000
  Tl2 Tl 0.28517 0.78517 0.50000 1.00000
  Tc1 Tc 0.25001 0.25001 0.00000 1.00000
  Tc2 Tc 0.74999 0.74999 1.00000 1.00000
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