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TbCe3(PaN3)2

Alexandria ALEX

Alex-ID: agm004622151 · Space group: C2/m (#12)

Basic Information

Formula
TbCe3(PaN3)2
Alex-ID
agm004622151
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.62
ų
Cell a
6.1091
Å
Cell b
6.1091
Å
Cell c
6.1519
Å
α angle
99.54
°
β angle
99.54
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe3(PaN3)2
Tb
1.00 · 8.3%
Ce
3.00 · 25.0%
Pa
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-1.7987
eV/atom
Corrected total energy
-110.7305
eV
Raw total energy
-110.7305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8274
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ce2PaN3 CePaN2 Tb5PaN6

Computed at

2022-06-28 06:40:32.598220

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: agm004622151).

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 agm004622151
data_agm004622151
_cell_length_a     6.10914
_cell_length_b     6.10914
_cell_length_c     6.15189
_cell_angle_alpha  99.54284
_cell_angle_beta   99.54284
_cell_angle_gamma  119.98845
_cell_volume       187.61602
_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
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.16546 0.83454 0.50000 1.00000
  Ce2 Ce 0.83454 0.16546 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.33317 0.66683 0.00000 1.00000
  Pa2 Pa 0.66683 0.33317 0.00000 1.00000
  N1 N 0.92381 0.57974 0.77194 1.00000
  N2 N 0.73188 0.73188 0.22759 1.00000
  N3 N 0.07619 0.42026 0.22806 1.00000
  N4 N 0.57974 0.92381 0.77194 1.00000
  N5 N 0.26812 0.26812 0.77241 1.00000
  N6 N 0.42026 0.07619 0.22806 1.00000
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