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HoTm3Si4

Alexandria ALEX

Alex-ID: agm003550184 · Space group: Immm (#71)

Basic Information

Formula
HoTm3Si4
Alex-ID
agm003550184
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
186.25
ų
Cell a
3.9023
Å
Cell b
6.2046
Å
Cell c
8.5213
Å
α angle
111.36
°
β angle
103.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTm3Si4
Ho
1.00 · 12.5%
Tm
3.00 · 37.5%
Si
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2857
eV/atom
Formation energy
-0.5356
eV/atom
Corrected total energy
-43.9695
eV
Raw total energy
-43.9695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
6.1185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_353_spg71

Decomposition

TmSi HoSi

Computed at

2022-03-23 02:27:43.634329

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: agm003550184).

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 agm003550184
data_agm003550184
_cell_length_a     3.90234
_cell_length_b     6.20456
_cell_length_c     8.52130
_cell_angle_alpha  111.36139
_cell_angle_beta   103.23677
_cell_angle_gamma  90.00000
_cell_volume       186.24835
_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 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Tm2 Tm 0.19447 0.19457 0.38895 1.00000
  Tm3 Tm 0.80553 0.80543 0.61105 1.00000
  Si1 Si 0.36779 0.55435 0.73558 1.00000
  Si2 Si 0.63221 0.44565 0.26442 1.00000
  Si3 Si 0.63221 0.81894 0.26443 1.00000
  Si4 Si 0.36779 0.18106 0.73557 1.00000
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