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TbCe2SiN5

Alexandria ALEX

Alex-ID: agm005151902 · Space group: Cmc2_1 (#36)

Basic Information

Formula
TbCe2SiN5
Alex-ID
agm005151902
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
249.97
ų
Cell a
3.2784
Å
Cell b
8.2703
Å
Cell c
9.4062
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe2SiN5
Tb
2.00 · 11.1%
Ce
4.00 · 22.2%
Si
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1673
eV/atom
Formation energy
-1.4333
eV/atom
Corrected total energy
-149.1697
eV
Raw total energy
-149.1697
eV

Electronic Structure

Indirect band gap
0.8872
eV
Direct band gap
0.9265
eV
DOS at Fermi level
-0.1104
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

Tb3Si6N11 Ce3N4 TbN

Computed at

2023-01-16 22:21:06.023617

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: agm005151902).

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 agm005151902
data_agm005151902
_cell_length_a     3.27837
_cell_length_b     8.27027
_cell_length_c     9.40620
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.43183
_cell_volume       249.97068
_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 0.78392 0.56784 0.50527 1.00000
  Tb2 Tb 0.21608 0.43216 0.00527 1.00000
  Ce1 Ce 0.89119 0.78239 0.80007 1.00000
  Ce2 Ce 0.09950 0.19900 0.67720 1.00000
  Ce3 Ce 0.10881 0.21761 0.30007 1.00000
  Ce4 Ce 0.90050 0.80100 0.17720 1.00000
  Si1 Si 0.55287 0.10574 0.94848 1.00000
  Si2 Si 0.44713 0.89426 0.44848 1.00000
  N1 N 0.35949 0.71897 0.01956 1.00000
  N2 N 0.65148 0.30297 0.86631 1.00000
  N3 N 0.49608 0.99216 0.78903 1.00000
  N4 N 0.31472 0.62944 0.68580 1.00000
  N5 N 0.96290 0.92580 0.53225 1.00000
  N6 N 0.64051 0.28103 0.51956 1.00000
  N7 N 0.34852 0.69703 0.36631 1.00000
  N8 N 0.50392 0.00784 0.28903 1.00000
  N9 N 0.68528 0.37056 0.18580 1.00000
  N10 N 0.03710 0.07420 0.03225 1.00000
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