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Ho(Mn5Si)2

Alexandria ALEX

Alex-ID: agm005741202 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ho(Mn5Si)2
Alex-ID
agm005741202
Elements
3
Sites
26
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
318.55
ų
Cell a
6.3115
Å
Cell b
6.3115
Å
Cell c
8.0927
Å
α angle
90.00
°
β angle
90.00
°
γ angle
98.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(Mn5Si)2
Ho
2.00 · 7.7%
Mn
20.00 · 76.9%
Si
4.00 · 15.4%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
-0.2074
eV/atom
Corrected total energy
-219.6328
eV
Raw total energy
-219.6328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
25.3265
Total magnetisation
-0.0975
μB

Additional Information

Prototype ID

AB2C10_2_spg63

Decomposition

Ho(Mn2Si)2 Mn

Computed at

2023-07-01 14:41:52.145093

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: agm005741202).

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 agm005741202
data_agm005741202
_cell_length_a     6.31155
_cell_length_b     6.31155
_cell_length_c     8.09266
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.84071
_cell_volume       318.54638
_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 0.87027 0.12973 0.75000 1.00000
  Ho2 Ho 0.12973 0.87027 0.25000 1.00000
  Mn1 Mn 0.36943 0.12635 0.75000 1.00000
  Mn2 Mn 0.63057 0.87365 0.25000 1.00000
  Mn3 Mn 0.87365 0.63057 0.75000 1.00000
  Mn4 Mn 0.12635 0.36943 0.25000 1.00000
  Mn5 Mn 0.52424 0.74264 0.75000 1.00000
  Mn6 Mn 0.47576 0.25736 0.25000 1.00000
  Mn7 Mn 0.25736 0.47576 0.75000 1.00000
  Mn8 Mn 0.74264 0.52424 0.25000 1.00000
  Mn9 Mn 0.82454 0.17546 0.39124 1.00000
  Mn10 Mn 0.17546 0.82454 0.89124 1.00000
  Mn11 Mn 0.82454 0.17546 0.10876 1.00000
  Mn12 Mn 0.17546 0.82454 0.60876 1.00000
  Mn13 Mn 0.60367 0.39633 0.93484 1.00000
  Mn14 Mn 0.39633 0.60367 0.43484 1.00000
  Mn15 Mn 0.60367 0.39633 0.56516 1.00000
  Mn16 Mn 0.39633 0.60367 0.06516 1.00000
  Mn17 Mn 0.78674 0.78674 0.00000 1.00000
  Mn18 Mn 0.21326 0.21326 0.50000 1.00000
  Mn19 Mn 0.21326 0.21326 0.00000 1.00000
  Mn20 Mn 0.78674 0.78674 0.50000 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Si2 Si 0.50000 0.00000 0.50000 1.00000
  Si3 Si 0.00000 0.50000 0.50000 1.00000
  Si4 Si 0.00000 0.50000 0.00000 1.00000
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