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CeTh2(PaN2)3

Alexandria ALEX

Alex-ID: agm046895337 · Space group: C2/m (#12)

Basic Information

Formula
CeTh2(PaN2)3
Alex-ID
agm046895337
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.23
ų
Cell a
6.1775
Å
Cell b
6.1775
Å
Cell c
6.1684
Å
α angle
80.39
°
β angle
99.61
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTh2(PaN2)3
Ce
1.00 · 8.3%
Th
2.00 · 16.7%
Pa
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-1.8012
eV/atom
Corrected total energy
-118.6035
eV
Raw total energy
-118.6035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5121
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

CeTh(PaN2)2 ThPaN2

Computed at

2024-12-03 12:49:56

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: agm046895337).

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 agm046895337
data_agm046895337
_cell_length_a     6.17749
_cell_length_b     6.17749
_cell_length_c     6.16840
_cell_angle_alpha  80.39081
_cell_angle_beta   99.60919
_cell_angle_gamma  60.03095
_cell_volume       192.23249
_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 0.00000 1.00000
  Th1 Th 0.33327 0.33327 0.00000 1.00000
  Th2 Th 0.66673 0.66673 0.00000 1.00000
  Pa1 Pa 0.16585 0.16585 0.50000 1.00000
  Pa2 Pa 0.83415 0.83415 0.50000 1.00000
  Pa3 Pa 0.50000 0.50000 0.50000 1.00000
  N1 N 0.42560 0.90829 0.27534 1.00000
  N2 N 0.24201 0.75799 0.72464 1.00000
  N3 N 0.57440 0.09171 0.72466 1.00000
  N4 N 0.09171 0.57440 0.27534 1.00000
  N5 N 0.75799 0.24201 0.27536 1.00000
  N6 N 0.90829 0.42560 0.72466 1.00000
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