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Hf6Tc5Ag

Alexandria ALEX

Alex-ID: agm063796751 · Space group: Immm (#71)

Basic Information

Formula
Hf6Tc5Ag
Alex-ID
agm063796751
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
212.43
ų
Cell a
8.0203
Å
Cell b
8.0203
Å
Cell c
8.0203
Å
α angle
146.32
°
β angle
131.45
°
γ angle
60.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6Tc5Ag
Hf
6.00 · 50.0%
Tc
5.00 · 41.7%
Ag
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4392
eV/atom
Corrected total energy
-119.6719
eV
Raw total energy
-119.6719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
8.1949
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Hf6Tc5Ag

Computed at

2024-10-16 02:15:02.164268

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: agm063796751).

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 agm063796751
data_agm063796751
_cell_length_a     8.02030
_cell_length_b     8.02030
_cell_length_c     8.02030
_cell_angle_alpha  146.32318
_cell_angle_beta   131.44602
_cell_angle_gamma  60.39006
_cell_volume       212.42841
_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 0.92793 0.17117 0.75676 1.00000
  Hf2 Hf 0.41440 0.17117 0.24324 1.00000
  Hf3 Hf 0.76324 0.50000 0.26324 1.00000
  Hf4 Hf 0.23676 0.50000 0.73676 1.00000
  Hf5 Hf 0.58560 0.82883 0.75676 1.00000
  Hf6 Hf 0.07207 0.82883 0.24324 1.00000
  Tc1 Tc 0.33600 0.33600 0.00000 1.00000
  Tc2 Tc 0.16698 0.66698 0.50000 1.00000
  Tc3 Tc 0.00000 0.00000 0.00000 1.00000
  Tc4 Tc 0.83302 0.33302 0.50000 1.00000
  Tc5 Tc 0.66400 0.66400 0.00000 1.00000
  Ag1 Ag 0.50000 0.00000 0.50000 1.00000
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