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HfMnSi2

Alexandria ALEX

Alex-ID: agm078047465 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
HfMnSi2
Alex-ID
agm078047465
Elements
3
Sites
24
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
343.61
ų
Cell a
9.7604
Å
Cell b
9.7604
Å
Cell c
9.7604
Å
α angle
149.64
°
β angle
132.58
°
γ angle
57.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfMnSi2
Hf
6.00 · 25.0%
Mn
6.00 · 25.0%
Si
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6715
eV/atom
Corrected total energy
-195.9307
eV
Raw total energy
-195.9307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
12.9901
Total magnetisation
5.8165
μB

Additional Information

Prototype ID

ABC2_642_spg71

Decomposition

HfMnSi2

Computed at

2025-01-10 04:46:57

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: agm078047465).

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 agm078047465
data_agm078047465
_cell_length_a     9.76043
_cell_length_b     9.76043
_cell_length_c     9.76043
_cell_angle_alpha  149.63979
_cell_angle_beta   132.57575
_cell_angle_gamma  57.35521
_cell_volume       343.61322
_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
  Hf1 Hf 0.85569 0.09472 0.76097 1.00000
  Hf2 Hf 0.14431 0.90528 0.23903 1.00000
  Hf3 Hf 0.33376 0.09472 0.23903 1.00000
  Hf4 Hf 0.66624 0.90528 0.76097 1.00000
  Hf5 Hf 0.85852 0.35852 0.50000 1.00000
  Hf6 Hf 0.14148 0.64148 0.50000 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Mn4 Mn 0.50000 0.50000 0.50000 1.00000
  Mn5 Mn 0.25173 0.50000 0.75173 1.00000
  Mn6 Mn 0.74827 0.50000 0.24827 1.00000
  Si1 Si 0.21357 0.36323 0.85034 1.00000
  Si2 Si 0.78643 0.63677 0.14966 1.00000
  Si3 Si 0.51290 0.36323 0.14966 1.00000
  Si4 Si 0.48710 0.63677 0.85034 1.00000
  Si5 Si 0.70073 0.20073 0.50000 1.00000
  Si6 Si 0.29927 0.79927 0.50000 1.00000
  Si7 Si 0.21123 0.21123 0.00000 1.00000
  Si8 Si 0.78877 0.78877 0.00000 1.00000
  Si9 Si 0.50000 0.75673 0.25673 1.00000
  Si10 Si 0.50000 0.24327 0.74327 1.00000
  Si11 Si 0.00000 0.75467 0.75467 1.00000
  Si12 Si 0.00000 0.24533 0.24533 1.00000
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