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Ho6Tm2In3

Alexandria ALEX

Alex-ID: agm003348829 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho6Tm2In3
Alex-ID
agm003348829
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
336.74
ų
Cell a
4.5062
Å
Cell b
4.5062
Å
Cell c
16.8865
Å
α angle
97.67
°
β angle
97.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Tm2In3
Ho
6.00 · 54.5%
Tm
2.00 · 18.2%
In
3.00 · 27.3%

Energy & Stability

Energy above hull
0.3284
eV/atom
Formation energy
0.0449
eV/atom
Corrected total energy
-44.2294
eV
Raw total energy
-44.2294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6335
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C6_174_spg139

Decomposition

HoTm3In2 HoTm5 Ho2In

Computed at

2022-02-02 17:19:17.758866

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: agm003348829).

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 agm003348829
data_agm003348829
_cell_length_a     4.50624
_cell_length_b     4.50624
_cell_length_c     16.88649
_cell_angle_alpha  97.66770
_cell_angle_beta   97.66770
_cell_angle_gamma  90.00000
_cell_volume       336.74109
_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 0.12688 0.62688 0.25376 1.00000
  Ho2 Ho 0.62688 0.12688 0.25376 1.00000
  Ho3 Ho 0.87312 0.37312 0.74624 1.00000
  Ho4 Ho 0.37312 0.87312 0.74624 1.00000
  Ho5 Ho 0.71270 0.71269 0.42539 1.00000
  Ho6 Ho 0.28730 0.28731 0.57461 1.00000
  Tm1 Tm 0.45470 0.45470 0.90940 1.00000
  Tm2 Tm 0.54530 0.54530 0.09060 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.80635 0.80635 0.61271 1.00000
  In3 In 0.19365 0.19365 0.38729 1.00000
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