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La(Ho2Tm)6

Alexandria ALEX

Alex-ID: agm006102444 · Space group: R-3m (#166)

Basic Information

Formula
La(Ho2Tm)6
Alex-ID
agm006102444
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
643.46
ų
Cell a
9.2137
Å
Cell b
9.2137
Å
Cell c
9.2137
Å
α angle
107.44
°
β angle
107.44
°
γ angle
107.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Ho2Tm)6
La
1.00 · 5.3%
Ho
12.00 · 63.2%
Tm
6.00 · 31.6%

Energy & Stability

Energy above hull
0.4310
eV/atom
Formation energy
0.4253
eV/atom
Corrected total energy
-78.6178
eV
Raw total energy
-78.6178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.9436
Total magnetisation
-0.0030
μB

Additional Information

Prototype ID

AB6C12_10_spg166

Decomposition

HoTm2 Ho7Tm2 LaHo2

Computed at

2023-08-25 22:50:51.076113

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: agm006102444).

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 agm006102444
data_agm006102444
_cell_length_a     9.21371
_cell_length_b     9.21371
_cell_length_c     9.21371
_cell_angle_alpha  107.43798
_cell_angle_beta   107.43798
_cell_angle_gamma  107.43798
_cell_volume       643.46162
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.88858 0.11142 0.50000 1.00000
  Ho2 Ho 0.37159 0.15073 0.37159 1.00000
  Ho3 Ho 0.37159 0.37159 0.15073 1.00000
  Ho4 Ho 0.84927 0.62841 0.62841 1.00000
  Ho5 Ho 0.62841 0.62841 0.84927 1.00000
  Ho6 Ho 0.62841 0.84927 0.62841 1.00000
  Ho7 Ho 0.50000 0.88858 0.11142 1.00000
  Ho8 Ho 0.11142 0.50000 0.88858 1.00000
  Ho9 Ho 0.11142 0.88858 0.50000 1.00000
  Ho10 Ho 0.50000 0.11142 0.88858 1.00000
  Ho11 Ho 0.88858 0.50000 0.11142 1.00000
  Ho12 Ho 0.15073 0.37159 0.37159 1.00000
  Tm1 Tm 0.69151 0.26906 0.69151 1.00000
  Tm2 Tm 0.69151 0.69151 0.26906 1.00000
  Tm3 Tm 0.26906 0.69151 0.69151 1.00000
  Tm4 Tm 0.30849 0.30849 0.73094 1.00000
  Tm5 Tm 0.30849 0.73094 0.30849 1.00000
  Tm6 Tm 0.73094 0.30849 0.30849 1.00000
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