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CaTb(NbN2)2

Alexandria ALEX

Alex-ID: agm018851532 · Space group: Imma (#74)

Basic Information

Formula
CaTb(NbN2)2
Alex-ID
agm018851532
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
199.39
ų
Cell a
6.5574
Å
Cell b
6.5574
Å
Cell c
6.5574
Å
α angle
120.34
°
β angle
119.64
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTb(NbN2)2
Ca
2.00 · 12.5%
Tb
2.00 · 12.5%
Nb
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-1.4123
eV/atom
Corrected total energy
-139.7648
eV
Raw total energy
-139.7648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

CaNbN2 TbNbN2

Computed at

2024-06-27 07:36:16.135863

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: agm018851532).

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 agm018851532
data_agm018851532
_cell_length_a     6.55743
_cell_length_b     6.55743
_cell_length_c     6.55743
_cell_angle_alpha  120.34493
_cell_angle_beta   119.64430
_cell_angle_gamma  90.01039
_cell_volume       199.38855
_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
  Ca1 Ca 0.50000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Nb1 Nb 0.00000 0.50000 0.00000 1.00000
  Nb2 Nb 0.00000 0.00000 0.50000 1.00000
  Nb3 Nb 0.50000 0.50000 0.00000 1.00000
  Nb4 Nb 0.00000 0.50000 0.50000 1.00000
  N1 N 0.78028 0.25951 0.52078 1.00000
  N2 N 0.23873 0.25951 0.97922 1.00000
  N3 N 0.76127 0.74049 0.02078 1.00000
  N4 N 0.21972 0.74049 0.47922 1.00000
  N5 N 0.24157 0.72448 0.98291 1.00000
  N6 N 0.24157 0.25866 0.51709 1.00000
  N7 N 0.75843 0.74134 0.48291 1.00000
  N8 N 0.75843 0.27552 0.01709 1.00000
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