Navigation

HEAS Data Platform · Materials Science Database

Hf2SiHAu

Alexandria ALEX

Alex-ID: agm007183630 · Space group: P2_1/m (#11)

Basic Information

Formula
Hf2SiHAu
Alex-ID
agm007183630
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
152.97
ų
Cell a
3.8518
Å
Cell b
5.6049
Å
Cell c
7.5404
Å
α angle
70.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2SiHAu
Hf
4.00 · 40.0%
Si
2.00 · 20.0%
H
2.00 · 20.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0830
eV/atom
Formation energy
-0.5841
eV/atom
Corrected total energy
-69.5345
eV
Raw total energy
-69.5345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0785
eV
DOS at Fermi level
3.9705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_127_spg11

Decomposition

HfAu2 HfH2 HfSi

Computed at

2024-05-29 10:38:28.974162

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: agm007183630).

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 agm007183630
data_agm007183630
_cell_length_a     3.85182
_cell_length_b     5.60491
_cell_length_c     7.54044
_cell_angle_alpha  70.00060
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       152.97433
_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 0.25000 0.82430 0.42191 1.00000
  Hf2 Hf 0.25000 0.80515 0.92114 1.00000
  Hf3 Hf 0.75000 0.17570 0.57809 1.00000
  Hf4 Hf 0.75000 0.19485 0.07886 1.00000
  Si1 Si 0.75000 0.66083 0.70617 1.00000
  Si2 Si 0.25000 0.33917 0.29383 1.00000
  H1 H 0.75000 0.99387 0.88125 1.00000
  H2 H 0.25000 0.00613 0.11875 1.00000
  Au1 Au 0.75000 0.63473 0.22559 1.00000
  Au2 Au 0.25000 0.36527 0.77441 1.00000
Get direct link