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Ca3HfNp2N6

Alexandria ALEX

Alex-ID: agm044835033 · Space group: C2/m (#12)

Basic Information

Formula
Ca3HfNp2N6
Alex-ID
agm044835033
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.82
ų
Cell a
5.9166
Å
Cell b
5.9166
Å
Cell c
6.0009
Å
α angle
80.55
°
β angle
80.55
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3HfNp2N6
Ca
3.00 · 25.0%
Hf
1.00 · 8.3%
Np
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-1.4827
eV/atom
Corrected total energy
-107.3486
eV
Raw total energy
-107.3486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
12.2310
Total magnetisation
5.9259
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ca2NpN3 CaHfN2 NpN

Computed at

2024-10-15 22:58:26.744388

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: agm044835033).

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 agm044835033
data_agm044835033
_cell_length_a     5.91661
_cell_length_b     5.91661
_cell_length_c     6.00088
_cell_angle_alpha  80.54641
_cell_angle_beta   80.54641
_cell_angle_gamma  120.00197
_cell_volume       171.82478
_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 0.83572 0.16428 0.50000 1.00000
  Ca2 Ca 0.16428 0.83572 0.50000 1.00000
  Ca3 Ca 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.66682 0.33318 0.00000 1.00000
  Np2 Np 0.33318 0.66682 0.00000 1.00000
  N1 N 0.60285 0.92898 0.21331 1.00000
  N2 N 0.74506 0.74506 0.78647 1.00000
  N3 N 0.39715 0.07102 0.78669 1.00000
  N4 N 0.92898 0.60285 0.21331 1.00000
  N5 N 0.25494 0.25494 0.21353 1.00000
  N6 N 0.07102 0.39715 0.78669 1.00000
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