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Tb4CN2

Alexandria ALEX

Alex-ID: agm005886355 · Space group: P4_122 (#91)

Alexandria Database API

Basic Information

Formula
Tb4CN2
Alex-ID
agm005886355
Elements
3
Sites
28
Space group
P4_122 (#91)
Crystal system
tetragonal
Volume
527.23
ų
Cell a
7.1934
Å
Cell b
7.1934
Å
Cell c
10.1891
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4CN2
C
4.00 · 14.3%
Tb
16.00 · 57.1%
N
8.00 · 28.6%

Energy & Stability

Energy above hull
0.1438
eV/atom
Formation energy
-1.0220
eV/atom
Corrected total energy
-203.2477
eV
Raw total energy
-203.2477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_472_spg91

Decomposition

Tb2C TbN

Computed at

2023-09-05 14:53:03

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: agm005886355).

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 agm005886355
data_agm005886355
_cell_length_a     7.19336
_cell_length_b     7.19336
_cell_length_c     10.18906
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       527.22721
_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
  C1 C 0.00000 0.74154 0.50000 1.00000
  C2 C 0.25846 0.00000 0.75000 1.00000
  C3 C 0.74154 0.00000 0.25000 1.00000
  C4 C 0.00000 0.25846 0.00000 1.00000
  Tb1 Tb 0.25347 0.98165 0.50518 1.00000
  Tb2 Tb 0.74653 0.98165 0.49482 1.00000
  Tb3 Tb 0.01835 0.25347 0.75518 1.00000
  Tb4 Tb 0.74653 0.01835 0.00518 1.00000
  Tb5 Tb 0.25379 0.49094 0.99070 1.00000
  Tb6 Tb 0.50906 0.25379 0.24070 1.00000
  Tb7 Tb 0.49094 0.74621 0.74070 1.00000
  Tb8 Tb 0.25379 0.50906 0.50930 1.00000
  Tb9 Tb 0.74621 0.49094 0.00930 1.00000
  Tb10 Tb 0.74621 0.50906 0.49070 1.00000
  Tb11 Tb 0.49094 0.25379 0.75930 1.00000
  Tb12 Tb 0.50906 0.74621 0.25930 1.00000
  Tb13 Tb 0.98165 0.25347 0.24482 1.00000
  Tb14 Tb 0.25347 0.01835 0.99482 1.00000
  Tb15 Tb 0.98165 0.74653 0.25518 1.00000
  Tb16 Tb 0.01835 0.74653 0.74482 1.00000
  N1 N 0.75116 0.75116 0.87500 1.00000
  N2 N 0.24884 0.75116 0.12500 1.00000
  N3 N 0.75116 0.24884 0.62500 1.00000
  N4 N 0.24884 0.24884 0.37500 1.00000
  N5 N 0.74285 0.50000 0.25000 1.00000
  N6 N 0.50000 0.25715 0.00000 1.00000
  N7 N 0.50000 0.74285 0.50000 1.00000
  N8 N 0.25715 0.50000 0.75000 1.00000
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