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Hf2Tc3W

Alexandria ALEX

Alex-ID: agm035367696 · Space group: Cmmm (#65)

Basic Information

Formula
Hf2Tc3W
Alex-ID
agm035367696
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
199.48
ų
Cell a
7.1810
Å
Cell b
7.1810
Å
Cell c
6.4437
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Tc3W
Hf
4.00 · 33.3%
Tc
6.00 · 50.0%
W
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4093
eV/atom
Corrected total energy
-132.8280
eV
Raw total energy
-132.8280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
7.5550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

Hf2Tc3W

Computed at

2025-01-07 04:00:17

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: agm035367696).

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 agm035367696
data_agm035367696
_cell_length_a     7.18096
_cell_length_b     7.18096
_cell_length_c     6.44365
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.10438
_cell_volume       199.48419
_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 0.00000 0.00000 0.50000 1.00000
  Hf2 Hf 0.00000 0.00000 0.00000 1.00000
  Hf3 Hf 0.33331 0.66669 0.00000 1.00000
  Hf4 Hf 0.66669 0.33331 0.00000 1.00000
  Tc1 Tc 0.83017 0.16983 0.26076 1.00000
  Tc2 Tc 0.50000 0.50000 0.74184 1.00000
  Tc3 Tc 0.16983 0.83017 0.73924 1.00000
  Tc4 Tc 0.83017 0.16983 0.73924 1.00000
  Tc5 Tc 0.16983 0.83017 0.26076 1.00000
  Tc6 Tc 0.50000 0.50000 0.25816 1.00000
  W1 W 0.33319 0.66681 0.50000 1.00000
  W2 W 0.66681 0.33319 0.50000 1.00000
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