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TbPa(PN3)2

Alexandria ALEX

Alex-ID: agm016026166 · Space group: C2/c (#15)

Basic Information

Formula
TbPa(PN3)2
Alex-ID
agm016026166
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
254.98
ų
Cell a
7.0072
Å
Cell b
7.0072
Å
Cell c
5.3541
Å
α angle
80.01
°
β angle
99.99
°
γ angle
91.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPa(PN3)2
Tb
2.00 · 10.0%
Pa
2.00 · 10.0%
P
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2837
eV/atom
Corrected total energy
-171.0005
eV
Raw total energy
-171.0005
eV

Electronic Structure

Indirect band gap
1.8684
eV
Direct band gap
1.9851
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_577_spg15

Decomposition

TbPN2 Pa2PN5 Tb3PN5 P3N5

Computed at

2024-12-08 19:17:34

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: agm016026166).

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 agm016026166
data_agm016026166
_cell_length_a     7.00721
_cell_length_b     7.00721
_cell_length_c     5.35407
_cell_angle_alpha  80.00951
_cell_angle_beta   99.99049
_cell_angle_gamma  91.91696
_cell_volume       254.97657
_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 0.15638 0.15638 0.75000 1.00000
  Tb2 Tb 0.84362 0.84362 0.25000 1.00000
  Pa1 Pa 0.61473 0.61473 0.75000 1.00000
  Pa2 Pa 0.38527 0.38527 0.25000 1.00000
  P1 P 0.87389 0.29560 0.23700 1.00000
  P2 P 0.29560 0.87389 0.26300 1.00000
  P3 P 0.12611 0.70440 0.76300 1.00000
  P4 P 0.70440 0.12611 0.73700 1.00000
  N1 N 0.64225 0.90582 0.83596 1.00000
  N2 N 0.90582 0.64225 0.66404 1.00000
  N3 N 0.35775 0.09418 0.16404 1.00000
  N4 N 0.09418 0.35775 0.33596 1.00000
  N5 N 0.87594 0.17911 0.98438 1.00000
  N6 N 0.17911 0.87594 0.51562 1.00000
  N7 N 0.12406 0.82089 0.01562 1.00000
  N8 N 0.82089 0.12406 0.48438 1.00000
  N9 N 0.52907 0.28451 0.65953 1.00000
  N10 N 0.28451 0.52907 0.84047 1.00000
  N11 N 0.47093 0.71549 0.34047 1.00000
  N12 N 0.71549 0.47093 0.15953 1.00000
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