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Ca3Hf(TaN3)2

Alexandria ALEX

Alex-ID: agm046718367 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Hf(TaN3)2
Alex-ID
agm046718367
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.83
ų
Cell a
5.5720
Å
Cell b
5.5720
Å
Cell c
5.8742
Å
α angle
80.94
°
β angle
99.06
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Hf(TaN3)2
Ca
3.00 · 25.0%
Hf
1.00 · 8.3%
Ta
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-1.5501
eV/atom
Corrected total energy
-105.9804
eV
Raw total energy
-105.9804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
2.1099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_565_spg2

Decomposition

Ca4Hf3TaN8 Ca2TaN3 TaN

Computed at

2025-02-27 16:30:14

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: agm046718367).

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 agm046718367
data_agm046718367
_cell_length_a     5.57203
_cell_length_b     5.57203
_cell_length_c     5.87418
_cell_angle_alpha  80.93959
_cell_angle_beta   99.06041
_cell_angle_gamma  59.95510
_cell_volume       149.82750
_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
  Ca1 Ca 0.16643 0.16643 0.00000 1.00000
  Ca2 Ca 0.83357 0.83357 0.00000 1.00000
  Ca3 Ca 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Ta1 Ta 0.33330 0.33330 0.50000 1.00000
  Ta2 Ta 0.66670 0.66670 0.50000 1.00000
  N1 N 0.41030 0.92917 0.71180 1.00000
  N2 N 0.26908 0.73092 0.28830 1.00000
  N3 N 0.58970 0.07083 0.28820 1.00000
  N4 N 0.07083 0.58970 0.71180 1.00000
  N5 N 0.73092 0.26908 0.71170 1.00000
  N6 N 0.92917 0.41030 0.28820 1.00000
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