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CaHf8(N2O)4

Alexandria ALEX

Alex-ID: agm005224734 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CaHf8(N2O)4
Alex-ID
agm005224734
Elements
4
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
275.09
ų
Cell a
5.4511
Å
Cell b
5.6165
Å
Cell c
10.3082
Å
α angle
92.62
°
β angle
88.13
°
γ angle
60.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHf8(N2O)4
Ca
1.00 · 4.8%
Hf
8.00 · 38.1%
N
8.00 · 38.1%
O
4.00 · 19.0%

Energy & Stability

Energy above hull
0.1911
eV/atom
Formation energy
-2.3334
eV/atom
Corrected total energy
-214.0842
eV
Raw total energy
-211.2751
eV

Electronic Structure

Indirect band gap
0.2877
eV
Direct band gap
0.4339
eV
DOS at Fermi level
0.2341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8D8_7_spg1

Decomposition

Hf2N2O Hf5N6 CaHfO3

Computed at

2023-05-08 18:56:48.665023

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: agm005224734).

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 agm005224734
data_agm005224734
_cell_length_a     5.45113
_cell_length_b     5.61655
_cell_length_c     10.30818
_cell_angle_alpha  92.61522
_cell_angle_beta   88.13303
_cell_angle_gamma  60.95650
_cell_volume       275.08517
_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 0.37319 0.24189 0.36438 1.00000
  Hf1 Hf 0.32943 0.26671 0.72810 1.00000
  Hf2 Hf 0.98808 0.94991 0.20169 1.00000
  Hf3 Hf 0.30603 0.23067 0.04126 1.00000
  Hf4 Hf 0.02417 0.90570 0.49568 1.00000
  Hf5 Hf 0.71766 0.54001 0.53750 1.00000
  Hf6 Hf 0.98059 0.94080 0.78899 1.00000
  Hf7 Hf 0.65268 0.62306 0.93936 1.00000
  Hf8 Hf 0.70864 0.56037 0.23414 1.00000
  N1 N 0.72407 0.21488 0.64022 1.00000
  N2 N 0.62321 0.97792 0.87717 1.00000
  N3 N 0.81906 0.79539 0.36202 1.00000
  N4 N 0.03713 0.59454 0.62539 1.00000
  N5 N 0.38354 0.84347 0.10836 1.00000
  N6 N 0.03292 0.25640 0.87511 1.00000
  N7 N 0.94273 0.23065 0.38071 1.00000
  N8 N 0.60603 0.25973 0.15219 1.00000
  O1 O 0.32977 0.58756 0.85620 1.00000
  O2 O 0.34663 0.92076 0.62654 1.00000
  O3 O 0.95352 0.62733 0.08710 1.00000
  O4 O 0.40717 0.63897 0.39638 1.00000
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