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CaHf4N6

Alexandria ALEX

Alex-ID: agm006088098 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CaHf4N6
Alex-ID
agm006088098
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
281.37
ų
Cell a
3.1877
Å
Cell b
5.5461
Å
Cell c
16.6161
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHf4N6
Ca
2.00 · 9.1%
Hf
8.00 · 36.4%
N
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8626
eV/atom
Corrected total energy
-220.0391
eV
Raw total energy
-220.0391
eV

Electronic Structure

Indirect band gap
0.7279
eV
Direct band gap
0.7279
eV
DOS at Fermi level
-0.1138
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_331_spg63

Decomposition

CaHf4N6

Computed at

2023-10-07 03:56:04

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: agm006088098).

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 agm006088098
data_agm006088098
_cell_length_a     3.18772
_cell_length_b     5.54612
_cell_length_c     16.61610
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.70135
_cell_volume       281.37236
_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 0.65289 0.30579 0.25000 1.00000
  Ca2 Ca 0.34711 0.69421 0.75000 1.00000
  Hf1 Hf 0.86826 0.73651 0.54809 1.00000
  Hf2 Hf 0.39711 0.79422 0.14052 1.00000
  Hf3 Hf 0.13174 0.26349 0.45191 1.00000
  Hf4 Hf 0.60289 0.20578 0.85948 1.00000
  Hf5 Hf 0.86826 0.73651 0.95191 1.00000
  Hf6 Hf 0.13174 0.26349 0.04809 1.00000
  Hf7 Hf 0.60289 0.20578 0.64052 1.00000
  Hf8 Hf 0.39711 0.79422 0.35948 1.00000
  N1 N 0.50000 0.00000 0.00000 1.00000
  N2 N 0.50000 0.00000 0.50000 1.00000
  N3 N 0.02708 0.05416 0.34632 1.00000
  N4 N 0.97292 0.94584 0.65368 1.00000
  N5 N 0.97292 0.94584 0.84632 1.00000
  N6 N 0.02708 0.05416 0.15368 1.00000
  N7 N 0.76589 0.53178 0.42098 1.00000
  N8 N 0.23411 0.46822 0.57902 1.00000
  N9 N 0.23411 0.46822 0.92098 1.00000
  N10 N 0.76589 0.53178 0.07902 1.00000
  N11 N 0.31604 0.63208 0.25000 1.00000
  N12 N 0.68396 0.36792 0.75000 1.00000
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