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Ce4Hf3TaN8

Alexandria ALEX

Alex-ID: agm045348623 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ce4Hf3TaN8
Alex-ID
agm045348623
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
213.61
ų
Cell a
6.8580
Å
Cell b
6.8580
Å
Cell c
6.8580
Å
α angle
57.25
°
β angle
57.25
°
γ angle
57.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Hf3TaN8
Ce
4.00 · 25.0%
Hf
3.00 · 18.8%
Ta
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-1.8130
eV/atom
Corrected total energy
-158.0755
eV
Raw total energy
-158.0755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0049
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

CeHfN2 CeTaN2

Computed at

2025-01-05 20:29:44

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: agm045348623).

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 agm045348623
data_agm045348623
_cell_length_a     6.85801
_cell_length_b     6.85801
_cell_length_c     6.85801
_cell_angle_alpha  57.24647
_cell_angle_beta   57.24647
_cell_angle_gamma  57.24647
_cell_volume       213.61326
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Ce4 Ce 0.50000 0.00000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Hf2 Hf 0.00000 0.50000 0.00000 1.00000
  Hf3 Hf 0.50000 0.00000 0.00000 1.00000
  Ta1 Ta 0.50000 0.50000 0.50000 1.00000
  N1 N 0.73336 0.24209 0.73336 1.00000
  N2 N 0.73336 0.73336 0.24209 1.00000
  N3 N 0.76335 0.76335 0.76335 1.00000
  N4 N 0.24209 0.73336 0.73336 1.00000
  N5 N 0.75791 0.26664 0.26664 1.00000
  N6 N 0.23665 0.23665 0.23665 1.00000
  N7 N 0.26664 0.26664 0.75791 1.00000
  N8 N 0.26664 0.75791 0.26664 1.00000
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