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HfTh2TaN4

Alexandria ALEX

Alex-ID: agm011702227 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
HfTh2TaN4
Alex-ID
agm011702227
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
221.43
ų
Cell a
6.7907
Å
Cell b
6.7907
Å
Cell c
6.7907
Å
α angle
120.54
°
β angle
119.45
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTh2TaN4
Hf
2.00 · 12.5%
Th
4.00 · 25.0%
Ta
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1129
eV/atom
Formation energy
-1.6052
eV/atom
Corrected total energy
-162.6054
eV
Raw total energy
-162.6053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

ThN ThTaN2 HfN

Computed at

2024-06-27 07:55:33.120822

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: agm011702227).

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 agm011702227
data_agm011702227
_cell_length_a     6.79073
_cell_length_b     6.79073
_cell_length_c     6.79073
_cell_angle_alpha  120.53838
_cell_angle_beta   119.44680
_cell_angle_gamma  90.01543
_cell_volume       221.42876
_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
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.50000 0.00000 0.00000 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  Th4 Th 0.00000 0.50000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.50000 0.00000 0.50000 1.00000
  N1 N 0.23743 0.76387 0.47357 1.00000
  N2 N 0.79030 0.76387 0.02643 1.00000
  N3 N 0.20970 0.23613 0.97357 1.00000
  N4 N 0.76257 0.23613 0.52643 1.00000
  N5 N 0.23703 0.20908 0.47205 1.00000
  N6 N 0.23703 0.76499 0.02795 1.00000
  N7 N 0.76297 0.23501 0.97205 1.00000
  N8 N 0.76297 0.79092 0.52795 1.00000
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