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Ho3Si4Rh7

Alexandria ALEX

Alex-ID: agm005697071 · Space group: C2/m (#12)

Basic Information

Formula
Ho3Si4Rh7
Alex-ID
agm005697071
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
228.07
ų
Cell a
3.9996
Å
Cell b
7.8393
Å
Cell c
8.1277
Å
α angle
70.07
°
β angle
75.76
°
γ angle
75.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Si4Rh7
Ho
3.00 · 21.4%
Si
4.00 · 28.6%
Rh
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-1.0384
eV/atom
Corrected total energy
-101.4257
eV
Raw total energy
-101.4257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0784
eV
DOS at Fermi level
5.2209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_55_spg12

Decomposition

Ho3Si2Rh5 HoSi2Rh3

Computed at

2023-06-29 17:29:27.467793

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: agm005697071).

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 agm005697071
data_agm005697071
_cell_length_a     3.99959
_cell_length_b     7.83927
_cell_length_c     8.12768
_cell_angle_alpha  70.07202
_cell_angle_beta   75.75627
_cell_angle_gamma  75.22051
_cell_volume       228.07312
_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 0.33096 0.17367 0.16441 1.00000
  Ho2 Ho 0.66904 0.82633 0.83559 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.66620 0.44731 0.22029 1.00000
  Si2 Si 0.33380 0.55269 0.77971 1.00000
  Si3 Si 0.88730 0.88952 0.33588 1.00000
  Si4 Si 0.11270 0.11048 0.66412 1.00000
  Rh1 Rh 0.30357 0.84519 0.54767 1.00000
  Rh2 Rh 0.49558 0.23870 0.77014 1.00000
  Rh3 Rh 0.83581 0.40660 0.92178 1.00000
  Rh4 Rh 0.69643 0.15481 0.45233 1.00000
  Rh5 Rh 0.16419 0.59340 0.07822 1.00000
  Rh6 Rh 0.00000 0.00000 0.00000 1.00000
  Rh7 Rh 0.50442 0.76130 0.22986 1.00000
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