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HfZr(TaC2)2

Alexandria ALEX

Alex-ID: agm034797689 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
HfZr(TaC2)2
Alex-ID
agm034797689
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
191.70
ų
Cell a
6.4721
Å
Cell b
6.4721
Å
Cell c
6.4721
Å
α angle
119.99
°
β angle
120.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZr(TaC2)2
Hf
2.00 · 12.5%
Zr
2.00 · 12.5%
Ta
4.00 · 25.0%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.7663
eV/atom
Corrected total energy
-170.4661
eV
Raw total energy
-170.4661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
6.4305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

ZrTaC2 HfTaC2

Computed at

2024-09-25 18:19:35.008958

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: agm034797689).

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 agm034797689
data_agm034797689
_cell_length_a     6.47207
_cell_length_b     6.47207
_cell_length_c     6.47207
_cell_angle_alpha  119.99331
_cell_angle_beta   120.00660
_cell_angle_gamma  90.00008
_cell_volume       191.69693
_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 0.50000 0.00000 1.00000
  Zr1 Zr 0.00000 0.50000 0.50000 1.00000
  Zr2 Zr 0.50000 0.50000 0.00000 1.00000
  Ta1 Ta 0.50000 0.50000 0.50000 1.00000
  Ta2 Ta 0.50000 0.00000 0.00000 1.00000
  Ta3 Ta 0.50000 0.00000 0.50000 1.00000
  Ta4 Ta 0.00000 0.00000 0.00000 1.00000
  C1 C 0.74861 0.75485 0.99376 1.00000
  C2 C 0.26108 0.75485 0.50624 1.00000
  C3 C 0.73892 0.24515 0.49376 1.00000
  C4 C 0.25139 0.24515 0.00624 1.00000
  C5 C 0.74684 0.75660 0.50976 1.00000
  C6 C 0.74684 0.23709 0.99024 1.00000
  C7 C 0.25316 0.76291 0.00976 1.00000
  C8 C 0.25316 0.24340 0.49024 1.00000
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