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La(HoTm)5

Alexandria ALEX

Alex-ID: agm003674856 · Space group: P-6m2 (#187)

Basic Information

Formula
La(HoTm)5
Alex-ID
agm003674856
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
362.68
ų
Cell a
6.0525
Å
Cell b
6.0525
Å
Cell c
11.4322
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(HoTm)5
La
1.00 · 9.1%
Ho
5.00 · 45.5%
Tm
5.00 · 45.5%

Energy & Stability

Energy above hull
0.3311
eV/atom
Formation energy
0.3231
eV/atom
Corrected total energy
-46.6235
eV
Raw total energy
-46.6235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.2669
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB5C5_44_spg187

Decomposition

HoTm2 Ho7Tm2 LaHo2

Computed at

2022-04-09 14:07:37.800388

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: agm003674856).

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 agm003674856
data_agm003674856
_cell_length_a     6.05248
_cell_length_b     6.05248
_cell_length_c     11.43224
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       362.68445
_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 0.33333 0.66667 0.00000 1.00000
  Ho1 Ho 0.33541 0.16771 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.26332 1.00000
  Ho3 Ho 0.83229 0.66459 0.50000 1.00000
  Ho4 Ho 0.83229 0.16771 0.50000 1.00000
  Ho5 Ho 0.00000 0.00000 0.73668 1.00000
  Tm1 Tm 0.66667 0.33333 0.16084 1.00000
  Tm2 Tm 0.66667 0.33333 0.83916 1.00000
  Tm3 Tm 0.33333 0.66667 0.33173 1.00000
  Tm4 Tm 0.33333 0.66667 0.66827 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
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