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Ho3Er3Si4

Alexandria ALEX

Alex-ID: agm005684890 · Space group: Amm2 (#38)

Basic Information

Formula
Ho3Er3Si4
Alex-ID
agm005684890
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
231.00
ų
Cell a
4.1935
Å
Cell b
7.4219
Å
Cell c
7.4219
Å
α angle
89.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Er3Si4
Ho
3.00 · 30.0%
Er
3.00 · 30.0%
Si
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-0.7104
eV/atom
Corrected total energy
-56.2204
eV
Raw total energy
-56.2204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
8.2119
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

Ho3Er2Si3 Er5Si3 HoSi

Computed at

2023-06-30 12:30:32.155084

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: agm005684890).

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 agm005684890
data_agm005684890
_cell_length_a     4.19346
_cell_length_b     7.42195
_cell_length_c     7.42195
_cell_angle_alpha  89.96498
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.99776
_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 0.82432 0.17568 1.00000
  Ho2 Ho 0.50000 0.32385 0.32418 1.00000
  Ho3 Ho 0.50000 0.67582 0.67615 1.00000
  Er1 Er 0.00000 0.50015 0.00011 1.00000
  Er2 Er 0.00000 0.99989 0.49985 1.00000
  Er3 Er 0.50000 0.17591 0.82409 1.00000
  Si1 Si 0.00000 0.61704 0.38296 1.00000
  Si2 Si 0.00000 0.38207 0.61793 1.00000
  Si3 Si 0.00000 0.88332 0.88237 1.00000
  Si4 Si 0.00000 0.11763 0.11668 1.00000
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