HfSi2W
Alexandria ALEXAlex-ID: agm002186232 · Space group: Pbam (#55)
Basic Information
Formula
HfSi2W
Alex-ID
agm002186232
Elements
3
Sites
48
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
774.76
ų
Cell a
8.2955
Å
Cell b
9.2780
Å
Cell c
10.0663
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
HfSi2W
Si
24.00 · 50.0%
Hf
12.00 · 25.0%
W
12.00 · 25.0%
Energy & Stability
Energy above hull
0.0657
eV/atom
Formation energy
-0.5147
eV/atom
Corrected total energy
-429.7361
eV
Raw total energy
-429.7361
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0353
eV
DOS at Fermi level
19.3919
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2_205_spg55
Decomposition
Hf2Si2W Si2W
Computed at
2023-03-26 19:51:48.175715
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: agm002186232).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002186232
data_agm002186232
_cell_length_a 8.29548
_cell_length_b 9.27799
_cell_length_c 10.06630
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 774.75635
_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
Si1 Si 0.00000 0.36396 0.60422 1.00000
Si2 Si 0.00000 0.63604 0.39578 1.00000
Si3 Si 0.00000 0.86396 0.89578 1.00000
Si4 Si 0.00000 0.13604 0.10422 1.00000
Si5 Si 0.00000 0.46083 0.88548 1.00000
Si6 Si 0.00000 0.53917 0.11452 1.00000
Si7 Si 0.00000 0.96083 0.61452 1.00000
Si8 Si 0.00000 0.03917 0.38548 1.00000
Si9 Si 0.50000 0.37466 0.59042 1.00000
Si10 Si 0.50000 0.62534 0.40958 1.00000
Si11 Si 0.50000 0.87466 0.90958 1.00000
Si12 Si 0.50000 0.12534 0.09042 1.00000
Si13 Si 0.50000 0.46531 0.88472 1.00000
Si14 Si 0.50000 0.53469 0.11528 1.00000
Si15 Si 0.50000 0.96531 0.61528 1.00000
Si16 Si 0.50000 0.03469 0.38472 1.00000
Si17 Si 0.35556 0.82762 0.18167 1.00000
Si18 Si 0.35556 0.32762 0.31833 1.00000
Si19 Si 0.64444 0.32762 0.31833 1.00000
Si20 Si 0.64444 0.67238 0.68167 1.00000
Si21 Si 0.64444 0.17238 0.81833 1.00000
Si22 Si 0.64444 0.82762 0.18167 1.00000
Si23 Si 0.35556 0.67238 0.68167 1.00000
Si24 Si 0.35556 0.17238 0.81833 1.00000
Hf1 Hf 0.00000 0.16719 0.82107 1.00000
Hf2 Hf 0.24684 0.67176 0.95247 1.00000
Hf3 Hf 0.75316 0.82824 0.45247 1.00000
Hf4 Hf 0.75316 0.17176 0.54753 1.00000
Hf5 Hf 0.75316 0.67176 0.95247 1.00000
Hf6 Hf 0.75316 0.32824 0.04753 1.00000
Hf7 Hf 0.24684 0.17176 0.54753 1.00000
Hf8 Hf 0.24684 0.82824 0.45247 1.00000
Hf9 Hf 0.00000 0.33281 0.32107 1.00000
Hf10 Hf 0.00000 0.66719 0.67893 1.00000
Hf11 Hf 0.00000 0.83281 0.17893 1.00000
Hf12 Hf 0.24684 0.32824 0.04753 1.00000
W1 W 0.25025 0.07980 0.25516 1.00000
W2 W 0.25025 0.92020 0.74484 1.00000
W3 W 0.74975 0.57980 0.24484 1.00000
W4 W 0.74975 0.42020 0.75516 1.00000
W5 W 0.74975 0.92020 0.74484 1.00000
W6 W 0.74975 0.07980 0.25516 1.00000
W7 W 0.25025 0.42020 0.75516 1.00000
W8 W 0.25025 0.57980 0.24484 1.00000
W9 W 0.24342 0.00000 0.00000 1.00000
W10 W 0.75658 0.50000 0.50000 1.00000
W11 W 0.75658 0.00000 0.00000 1.00000
W12 W 0.24342 0.50000 0.50000 1.00000
