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HfZn2C

Alexandria ALEX

Alex-ID: agm002809965 · Space group: I-42d (#122)

Basic Information

Formula
HfZn2C
Alex-ID
agm002809965
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
116.27
ų
Cell a
7.1430
Å
Cell b
7.1430
Å
Cell c
5.5411
Å
α angle
49.87
°
β angle
49.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZn2C
Zn
4.00 · 50.0%
Hf
2.00 · 25.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7519
eV/atom
Formation energy
0.2803
eV/atom
Corrected total energy
-41.2254
eV
Raw total energy
-41.2254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Zn HfC

Computed at

2016-12-14 04:04:12

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: agm002809965).

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 agm002809965
data_agm002809965
_cell_length_a     7.14297
_cell_length_b     7.14297
_cell_length_c     5.54113
_cell_angle_alpha  49.86879
_cell_angle_beta   49.86879
_cell_angle_gamma  90.00000
_cell_volume       116.27166
_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
  Zn1 Zn 0.54589 0.12500 0.25000 1.00000
  Zn2 Zn 0.20411 0.62500 0.25000 1.00000
  Zn3 Zn 0.37500 0.45411 0.75000 1.00000
  Zn4 Zn 0.87500 0.79589 0.75000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.75000 0.25000 0.50000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.25000 0.75000 0.50000 1.00000
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