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Hf2V4Si5

Alexandria ALEX

Alex-ID: agm011870544 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Hf2V4Si5
Alex-ID
agm011870544
Elements
3
Sites
22
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
316.65
ų
Cell a
9.3755
Å
Cell b
9.3755
Å
Cell c
9.3755
Å
α angle
148.95
°
β angle
131.34
°
γ angle
58.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2V4Si5
Hf
4.00 · 18.2%
V
8.00 · 36.4%
Si
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7265
eV/atom
Corrected total energy
-182.9764
eV
Raw total energy
-182.9764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0363
eV
DOS at Fermi level
11.2075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1812_spg72

Decomposition

Hf2V4Si5

Computed at

2024-10-02 06:17:59.937598

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: agm011870544).

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 agm011870544
data_agm011870544
_cell_length_a     9.37554
_cell_length_b     9.37554
_cell_length_c     9.37554
_cell_angle_alpha  148.94588
_cell_angle_beta   131.34133
_cell_angle_gamma  58.85378
_cell_volume       316.64599
_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 0.97792 0.85837 0.11954 1.00000
  Hf2 Hf 0.02208 0.14163 0.88046 1.00000
  Hf3 Hf 0.73883 0.35837 0.38046 1.00000
  Hf4 Hf 0.26117 0.64163 0.61954 1.00000
  V1 V 0.80760 0.56237 0.24523 1.00000
  V2 V 0.19240 0.43763 0.75477 1.00000
  V3 V 0.31714 0.06237 0.25477 1.00000
  V4 V 0.68286 0.93763 0.74523 1.00000
  V5 V 0.31040 0.56040 0.25000 1.00000
  V6 V 0.68960 0.93960 0.25000 1.00000
  V7 V 0.68960 0.43960 0.75000 1.00000
  V8 V 0.31040 0.06040 0.75000 1.00000
  Si1 Si 0.35775 0.93641 0.42134 1.00000
  Si2 Si 0.64225 0.06359 0.57866 1.00000
  Si3 Si 0.51507 0.43641 0.07866 1.00000
  Si4 Si 0.48493 0.56359 0.92134 1.00000
  Si5 Si 0.00712 0.71213 0.29500 1.00000
  Si6 Si 0.99288 0.28787 0.70500 1.00000
  Si7 Si 0.41713 0.21213 0.20500 1.00000
  Si8 Si 0.58287 0.78787 0.79500 1.00000
  Si9 Si 0.00000 0.25000 0.25000 1.00000
  Si10 Si 0.00000 0.75000 0.75000 1.00000
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