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TbPaBiN2

Alexandria ALEX

Alex-ID: agm058769616 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
TbPaBiN2
Alex-ID
agm058769616
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
212.19
ų
Cell a
7.3189
Å
Cell b
7.3189
Å
Cell c
5.6051
Å
α angle
90.00
°
β angle
90.00
°
γ angle
135.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPaBiN2
Tb
2.00 · 20.0%
Pa
2.00 · 20.0%
Bi
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5929
eV/atom
Corrected total energy
-83.7576
eV
Raw total energy
-83.7576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_98_spg11

Decomposition

TbPaBiN2

Computed at

2025-01-18 15:03:44

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: agm058769616).

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 agm058769616
data_agm058769616
_cell_length_a     7.31895
_cell_length_b     7.31895
_cell_length_c     5.60506
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  135.03037
_cell_volume       212.19364
_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 0.91666 0.08334 0.25000 1.00000
  Tb2 Tb 0.08334 0.91666 0.75000 1.00000
  Pa1 Pa 0.57669 0.42331 0.25000 1.00000
  Pa2 Pa 0.42331 0.57669 0.75000 1.00000
  Bi1 Bi 0.75104 0.24896 0.75000 1.00000
  Bi2 Bi 0.24896 0.75104 0.25000 1.00000
  N1 N 0.26405 0.26405 0.00000 1.00000
  N2 N 0.73595 0.73595 0.50000 1.00000
  N3 N 0.73595 0.73595 0.00000 1.00000
  N4 N 0.26405 0.26405 0.50000 1.00000
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