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TbSm3Zr2N6

Alexandria ALEX

Alex-ID: agm047246500 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
TbSm3Zr2N6
Alex-ID
agm047246500
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.92
ų
Cell a
5.9513
Å
Cell b
5.9513
Å
Cell c
6.0060
Å
α angle
80.50
°
β angle
99.50
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm3Zr2N6
Tb
1.00 · 8.3%
Sm
3.00 · 25.0%
Zr
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7948
eV/atom
Corrected total energy
-105.1521
eV
Raw total energy
-105.1521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
1.6293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

TbSm3Zr2N6

Computed at

2025-03-12 02:32:55

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: agm047246500).

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 agm047246500
data_agm047246500
_cell_length_a     5.95126
_cell_length_b     5.95126
_cell_length_c     6.00602
_cell_angle_alpha  80.50424
_cell_angle_beta   99.49576
_cell_angle_gamma  60.00726
_cell_volume       173.91822
_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 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.16626 0.16626 0.00000 1.00000
  Sm2 Sm 0.83374 0.83374 0.00000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Zr1 Zr 0.33369 0.33369 0.50000 1.00000
  Zr2 Zr 0.66631 0.66631 0.50000 1.00000
  N1 N 0.42193 0.92348 0.72866 1.00000
  N2 N 0.27090 0.72910 0.27436 1.00000
  N3 N 0.57807 0.07652 0.27134 1.00000
  N4 N 0.07652 0.57807 0.72866 1.00000
  N5 N 0.72910 0.27090 0.72564 1.00000
  N6 N 0.92348 0.42193 0.27134 1.00000
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