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CaHfCrN4

Alexandria ALEX

Alex-ID: agm066440873 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CaHfCrN4
Alex-ID
agm066440873
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
160.57
ų
Cell a
6.8096
Å
Cell b
6.8096
Å
Cell c
5.0142
Å
α angle
90.00
°
β angle
90.00
°
γ angle
136.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHfCrN4
Ca
2.00 · 14.3%
Hf
2.00 · 14.3%
Cr
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3922
eV/atom
Formation energy
-0.8777
eV/atom
Corrected total energy
-119.0653
eV
Raw total energy
-119.0653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
3.6802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_44_spg63

Decomposition

CaHf4N6 CaN6 CrN2 Ca2CrN3

Computed at

2024-10-22 11:42:34.977429

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: agm066440873).

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 agm066440873
data_agm066440873
_cell_length_a     6.80956
_cell_length_b     6.80956
_cell_length_c     5.01425
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  136.32434
_cell_volume       160.56635
_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 0.60360 0.39640 0.75000 1.00000
  Ca2 Ca 0.39640 0.60360 0.25000 1.00000
  Hf1 Hf 0.09731 0.90269 0.25000 1.00000
  Hf2 Hf 0.90269 0.09731 0.75000 1.00000
  Cr1 Cr 0.27943 0.72057 0.75000 1.00000
  Cr2 Cr 0.72057 0.27943 0.25000 1.00000
  N1 N 0.93857 0.06143 0.25000 1.00000
  N2 N 0.41668 0.58332 0.75000 1.00000
  N3 N 0.06143 0.93857 0.75000 1.00000
  N4 N 0.58332 0.41668 0.25000 1.00000
  N5 N 0.50000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.50000 0.00000 1.00000
  N7 N 0.50000 0.00000 0.00000 1.00000
  N8 N 0.00000 0.50000 0.50000 1.00000
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