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Tb3Sm2DyN6

Alexandria ALEX

Alex-ID: agm034287924 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Sm2DyN6
Alex-ID
agm034287924
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.88
ų
Cell a
7.8822
Å
Cell b
7.8822
Å
Cell c
7.0521
Å
α angle
77.08
°
β angle
77.08
°
γ angle
25.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Sm2DyN6
Tb
3.00 · 25.0%
Sm
2.00 · 16.7%
Dy
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-1.7869
eV/atom
Corrected total energy
-97.1057
eV
Raw total energy
-97.1057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1992
eV
DOS at Fermi level
0.9808
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

TbDy4N5 Tb4DyN5 SmN

Computed at

2024-11-08 01:51:34.453461

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: agm034287924).

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 agm034287924
data_agm034287924
_cell_length_a     7.88216
_cell_length_b     7.88216
_cell_length_c     7.05212
_cell_angle_alpha  77.07657
_cell_angle_beta   77.07657
_cell_angle_gamma  25.84126
_cell_volume       185.87945
_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 0.83443 0.83443 0.83394 1.00000
  Tb3 Tb 0.16557 0.16557 0.16606 1.00000
  Sm1 Sm 0.83403 0.83403 0.33174 1.00000
  Sm2 Sm 0.16597 0.16597 0.66826 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  N1 N 0.33462 0.33462 0.07861 1.00000
  N2 N 0.66474 0.66474 0.41359 1.00000
  N3 N 0.66538 0.66538 0.92139 1.00000
  N4 N 0.99862 0.99862 0.75231 1.00000
  N5 N 0.00138 0.00138 0.24769 1.00000
  N6 N 0.33526 0.33526 0.58641 1.00000
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