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CeHf3(PaN3)2

Alexandria ALEX

Alex-ID: agm048106984 · Space group: C2/m (#12)

Basic Information

Formula
CeHf3(PaN3)2
Alex-ID
agm048106984
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.97
ų
Cell a
5.6917
Å
Cell b
5.6917
Å
Cell c
6.0086
Å
α angle
80.89
°
β angle
99.11
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHf3(PaN3)2
Ce
1.00 · 8.3%
Hf
3.00 · 25.0%
Pa
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-1.8958
eV/atom
Corrected total energy
-125.2563
eV
Raw total energy
-125.2563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
6.9838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

CeHf3N4 CeHf(PaN2)2 HfPaN2

Computed at

2024-12-22 13:09:58

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: agm048106984).

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 agm048106984
data_agm048106984
_cell_length_a     5.69166
_cell_length_b     5.69166
_cell_length_c     6.00861
_cell_angle_alpha  80.88662
_cell_angle_beta   99.11338
_cell_angle_gamma  60.04487
_cell_volume       159.97384
_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
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Hf1 Hf 0.16513 0.16513 0.00000 1.00000
  Hf2 Hf 0.83487 0.83487 0.00000 1.00000
  Hf3 Hf 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.33308 0.33308 0.50000 1.00000
  Pa2 Pa 0.66692 0.66692 0.50000 1.00000
  N1 N 0.43431 0.90547 0.78394 1.00000
  N2 N 0.24554 0.75446 0.21724 1.00000
  N3 N 0.56569 0.09453 0.21606 1.00000
  N4 N 0.09453 0.56569 0.78394 1.00000
  N5 N 0.75446 0.24554 0.78276 1.00000
  N6 N 0.90547 0.43431 0.21606 1.00000
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