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Ho4Tm3Tl2

Alexandria ALEX

Alex-ID: agm003333191 · Space group: C2/c (#15)

Basic Information

Formula
Ho4Tm3Tl2
Alex-ID
agm003333191
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
537.37
ų
Cell a
6.4529
Å
Cell b
9.4182
Å
Cell c
9.4182
Å
α angle
78.55
°
β angle
77.16
°
γ angle
77.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4Tm3Tl2
Ho
8.00 · 44.4%
Tm
6.00 · 33.3%
Tl
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1060
eV/atom
Formation energy
-0.0757
eV/atom
Corrected total energy
-74.2856
eV
Raw total energy
-74.2856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
25.2844
Total magnetisation
0.0037
μB

Additional Information

Prototype ID

A2B3C4_369_spg15

Decomposition

Ho9Tl4 HoTm5 Ho3Tm2Tl3

Computed at

2022-01-29 15:18:06.841853

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: agm003333191).

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 agm003333191
data_agm003333191
_cell_length_a     6.45285
_cell_length_b     9.41823
_cell_length_c     9.41823
_cell_angle_alpha  78.54971
_cell_angle_beta   77.15701
_cell_angle_gamma  77.15701
_cell_volume       537.37119
_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 0.47513 0.82886 0.30592 1.00000
  Ho2 Ho 0.02487 0.69408 0.17114 1.00000
  Ho3 Ho 0.52487 0.17114 0.69408 1.00000
  Ho4 Ho 0.97513 0.30592 0.82886 1.00000
  Ho5 Ho 0.13595 0.14356 0.48586 1.00000
  Ho6 Ho 0.36405 0.51414 0.85644 1.00000
  Ho7 Ho 0.86405 0.85644 0.51414 1.00000
  Ho8 Ho 0.63595 0.48586 0.14356 1.00000
  Tm1 Tm 0.03621 0.05833 0.15442 1.00000
  Tm2 Tm 0.46379 0.84558 0.94167 1.00000
  Tm3 Tm 0.96379 0.94167 0.84558 1.00000
  Tm4 Tm 0.53621 0.15442 0.05833 1.00000
  Tm5 Tm 0.25000 0.50208 0.49792 1.00000
  Tm6 Tm 0.75000 0.49792 0.50208 1.00000
  Tl1 Tl 0.63649 0.18954 0.36276 1.00000
  Tl2 Tl 0.86351 0.63723 0.81046 1.00000
  Tl3 Tl 0.36351 0.81046 0.63724 1.00000
  Tl4 Tl 0.13649 0.36277 0.18954 1.00000
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