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Tb3Er2PaN6

Alexandria ALEX

Alex-ID: agm036664893 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb3Er2PaN6
Alex-ID
agm036664893
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.71
ų
Cell a
7.7325
Å
Cell b
7.7325
Å
Cell c
6.9585
Å
α angle
76.89
°
β angle
103.11
°
γ angle
153.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Er2PaN6
Tb
3.00 · 25.0%
Er
2.00 · 16.7%
Pa
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-1.9095
eV/atom
Corrected total energy
-103.1501
eV
Raw total energy
-103.1501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0618
eV
DOS at Fermi level
3.2923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_598_spg1

Decomposition

Tb3Er2PaN6

Computed at

2025-02-07 11:58:16

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: agm036664893).

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 agm036664893
data_agm036664893
_cell_length_a     7.73246
_cell_length_b     7.73246
_cell_length_c     6.95854
_cell_angle_alpha  76.88870
_cell_angle_beta   103.11130
_cell_angle_gamma  153.94734
_cell_volume       177.70901
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.16913 0.83087 0.82856 1.00000
  Tb3 Tb 0.83087 0.16913 0.17144 1.00000
  Er1 Er 0.16822 0.83178 0.34002 1.00000
  Er2 Er 0.83178 0.16822 0.65998 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  N1 N 0.65953 0.34047 0.08235 1.00000
  N2 N 0.33141 0.66859 0.41822 1.00000
  N3 N 0.34047 0.65953 0.91765 1.00000
  N4 N 0.99963 0.00037 0.76253 1.00000
  N5 N 0.00037 0.99963 0.23747 1.00000
  N6 N 0.66859 0.33141 0.58178 1.00000
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