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CeHf3(TaN2)4

Alexandria ALEX

Alex-ID: agm045084875 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CeHf3(TaN2)4
Alex-ID
agm045084875
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
186.13
ų
Cell a
6.3960
Å
Cell b
6.3960
Å
Cell c
6.3960
Å
α angle
60.27
°
β angle
60.27
°
γ angle
60.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHf3(TaN2)4
Ce
1.00 · 6.3%
Hf
3.00 · 18.8%
Ta
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1470
eV/atom
Formation energy
-1.5049
eV/atom
Corrected total energy
-170.9027
eV
Raw total energy
-170.9027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0235
eV
DOS at Fermi level
5.2050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CeTaN2 HfN TaN

Computed at

2024-10-15 06:14:47.882171

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: agm045084875).

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 agm045084875
data_agm045084875
_cell_length_a     6.39595
_cell_length_b     6.39595
_cell_length_c     6.39595
_cell_angle_alpha  60.26781
_cell_angle_beta   60.26781
_cell_angle_gamma  60.26781
_cell_volume       186.13385
_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
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.00000 0.50000 0.00000 1.00000
  Hf2 Hf 0.00000 0.00000 0.50000 1.00000
  Hf3 Hf 0.50000 0.00000 0.00000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.50000 0.50000 1.00000
  Ta3 Ta 0.50000 0.00000 0.50000 1.00000
  Ta4 Ta 0.50000 0.50000 0.00000 1.00000
  N1 N 0.76306 0.76306 0.23686 1.00000
  N2 N 0.76306 0.23686 0.76306 1.00000
  N3 N 0.74941 0.74941 0.74941 1.00000
  N4 N 0.23686 0.76306 0.76306 1.00000
  N5 N 0.76314 0.23694 0.23694 1.00000
  N6 N 0.25059 0.25059 0.25059 1.00000
  N7 N 0.23694 0.76314 0.23694 1.00000
  N8 N 0.23694 0.23694 0.76314 1.00000
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