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Hf(CrSi)2

Alexandria ALEX

Alex-ID: agm003017464 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Hf(CrSi)2
Alex-ID
agm003017464
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
140.38
ų
Cell a
6.8614
Å
Cell b
6.8614
Å
Cell c
2.9818
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(CrSi)2
Cr
4.00 · 40.0%
Si
4.00 · 40.0%
Hf
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2746
eV/atom
Formation energy
-0.2831
eV/atom
Corrected total energy
-82.9233
eV
Raw total energy
-82.9233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1188
Total magnetisation
3.4189
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Hf2Cr4Si5 Cr3Si HfSi

Computed at

2017-07-08 21:52:08

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: agm003017464).

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 agm003017464
data_agm003017464
_cell_length_a     6.86143
_cell_length_b     6.86143
_cell_length_c     2.98177
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.37935
_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
  Cr1 Cr 0.15815 0.65815 0.50000 1.00000
  Cr2 Cr 0.65815 0.84185 0.50000 1.00000
  Cr3 Cr 0.84185 0.34185 0.50000 1.00000
  Cr4 Cr 0.34185 0.15815 0.50000 1.00000
  Si1 Si 0.36956 0.86956 0.00000 1.00000
  Si2 Si 0.86956 0.63044 0.00000 1.00000
  Si3 Si 0.63044 0.13044 0.00000 1.00000
  Si4 Si 0.13044 0.36956 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.50000 0.50000 0.00000 1.00000
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