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HfCN2Cl

Alexandria ALEX

Alex-ID: agm002202575 · Space group: P2_1/m (#11)

Basic Information

Formula
HfCN2Cl
Alex-ID
agm002202575
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
127.31
ų
Cell a
3.1383
Å
Cell b
5.6100
Å
Cell c
7.2313
Å
α angle
90.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfCN2Cl
C
2.00 · 20.0%
N
4.00 · 40.0%
Hf
2.00 · 20.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4066
eV/atom
Formation energy
-0.9117
eV/atom
Corrected total energy
-81.7891
eV
Raw total energy
-81.7891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0848
eV
DOS at Fermi level
3.4686
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_108_spg11

Decomposition

HfNCl N2 C

Computed at

2018-07-09 14:23:32

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: agm002202575).

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 agm002202575
data_agm002202575
_cell_length_a     3.13833
_cell_length_b     5.61003
_cell_length_c     7.23131
_cell_angle_alpha  90.41075
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       127.31220
_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
  C1 C 0.75000 0.37423 0.35711 1.00000
  C2 C 0.25000 0.62577 0.64289 1.00000
  N1 N 0.25000 0.41362 0.67392 1.00000
  N2 N 0.25000 0.84496 0.60400 1.00000
  N3 N 0.75000 0.15504 0.39600 1.00000
  N4 N 0.75000 0.58638 0.32608 1.00000
  Hf1 Hf 0.75000 0.11376 0.72081 1.00000
  Hf2 Hf 0.25000 0.88624 0.27919 1.00000
  Cl1 Cl 0.75000 0.76885 0.98028 1.00000
  Cl2 Cl 0.25000 0.23115 0.01972 1.00000
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