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Ho6Tm2Tl

Alexandria ALEX

Alex-ID: agm005681289 · Space group: C2/c (#15)

Basic Information

Formula
Ho6Tm2Tl
Alex-ID
agm005681289
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
555.26
ų
Cell a
6.3394
Å
Cell b
9.3806
Å
Cell c
9.3806
Å
α angle
92.55
°
β angle
86.62
°
γ angle
86.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Tm2Tl
Ho
12.00 · 66.7%
Tm
4.00 · 22.2%
Tl
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1310
eV/atom
Formation energy
0.0385
eV/atom
Corrected total energy
-76.8671
eV
Raw total energy
-76.8671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
24.3427
Total magnetisation
0.0031
μB

Additional Information

Prototype ID

AB2C6_2214_spg15

Decomposition

HoTm2 Ho7Tm2 Ho9Tl4

Computed at

2023-07-07 11:35:48.317991

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: agm005681289).

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 agm005681289
data_agm005681289
_cell_length_a     6.33942
_cell_length_b     9.38060
_cell_length_c     9.38060
_cell_angle_alpha  92.54537
_cell_angle_beta   86.62100
_cell_angle_gamma  86.62101
_cell_volume       555.26178
_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 0.92289 0.52992 0.67237 1.00000
  Ho2 Ho 0.57711 0.32763 0.47008 1.00000
  Ho3 Ho 0.07711 0.47008 0.32763 1.00000
  Ho4 Ho 0.42289 0.67237 0.52992 1.00000
  Ho5 Ho 0.90374 0.81161 0.40693 1.00000
  Ho6 Ho 0.59626 0.59307 0.18839 1.00000
  Ho7 Ho 0.09626 0.18839 0.59307 1.00000
  Ho8 Ho 0.40374 0.40693 0.81161 1.00000
  Ho9 Ho 0.07592 0.68640 0.03451 1.00000
  Ho10 Ho 0.42408 0.96549 0.31360 1.00000
  Ho11 Ho 0.92408 0.31360 0.96549 1.00000
  Ho12 Ho 0.57592 0.03451 0.68640 1.00000
  Tm1 Tm 0.55800 0.73625 0.86296 1.00000
  Tm2 Tm 0.94200 0.13704 0.26375 1.00000
  Tm3 Tm 0.44200 0.26375 0.13704 1.00000
  Tm4 Tm 0.05800 0.86296 0.73625 1.00000
  Tl1 Tl 0.25000 0.01462 0.98538 1.00000
  Tl2 Tl 0.75000 0.98538 0.01462 1.00000
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