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Ho5TmIn4

Alexandria ALEX

Alex-ID: agm003650367 · Space group: P4/mmm (#123)

Basic Information

Formula
Ho5TmIn4
Alex-ID
agm003650367
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
272.13
ų
Cell a
3.5527
Å
Cell b
3.5527
Å
Cell c
21.5609
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5TmIn4
Ho
5.00 · 50.0%
Tm
1.00 · 10.0%
In
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-0.3549
eV/atom
Corrected total energy
-41.9921
eV
Raw total energy
-41.9921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3170
eV
DOS at Fermi level
6.9959
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB4C5_148_spg123

Decomposition

Ho5In3 Tm2In Ho5In4

Computed at

2022-04-06 15:37:31.799263

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: agm003650367).

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 agm003650367
data_agm003650367
_cell_length_a     3.55268
_cell_length_b     3.55268
_cell_length_c     21.56094
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.13188
_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 0.50000 0.50000 0.11260 1.00000
  Ho2 Ho 0.50000 0.50000 0.30583 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Ho4 Ho 0.50000 0.50000 0.69417 1.00000
  Ho5 Ho 0.50000 0.50000 0.88740 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.20923 1.00000
  In2 In 0.00000 0.00000 0.40299 1.00000
  In3 In 0.00000 0.00000 0.59701 1.00000
  In4 In 0.00000 0.00000 0.79077 1.00000
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