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Ho3Mg3Si4

Alexandria ALEX

Alex-ID: agm009222755 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ho3Mg3Si4
Alex-ID
agm009222755
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
208.73
ų
Cell a
7.0350
Å
Cell b
7.0350
Å
Cell c
4.2179
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Mg3Si4
Ho
3.00 · 30.0%
Mg
3.00 · 30.0%
Si
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0311
eV/atom
Formation energy
-0.5439
eV/atom
Corrected total energy
-45.6503
eV
Raw total energy
-45.6503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4311
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

Ho10Si17 Ho2MgSi2 Mg2Si

Computed at

2024-03-06 18:11:20.658608

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: agm009222755).

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 agm009222755
data_agm009222755
_cell_length_a     7.03499
_cell_length_b     7.03499
_cell_length_c     4.21794
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.81937
_cell_volume       208.72919
_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 0.17022 0.17022 0.50000 1.00000
  Ho2 Ho 0.32428 0.67910 0.50000 1.00000
  Ho3 Ho 0.67910 0.32428 0.50000 1.00000
  Mg1 Mg 0.99962 0.50211 0.00000 1.00000
  Mg2 Mg 0.50211 0.99962 0.00000 1.00000
  Mg3 Mg 0.82053 0.82053 0.50000 1.00000
  Si1 Si 0.38037 0.38037 0.00000 1.00000
  Si2 Si 0.62187 0.62187 0.00000 1.00000
  Si3 Si 0.88075 0.12115 0.00000 1.00000
  Si4 Si 0.12115 0.88075 0.00000 1.00000
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