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Tb5TmN6

Alexandria ALEX

Alex-ID: agm026972273 · Space group: C2/m (#12)

Basic Information

Formula
Tb5TmN6
Alex-ID
agm026972273
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.28
ų
Cell a
7.7871
Å
Cell b
7.7871
Å
Cell c
6.9673
Å
α angle
77.08
°
β angle
77.08
°
γ angle
25.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5TmN6
Tb
5.00 · 41.7%
Tm
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-1.8706
eV/atom
Corrected total energy
-97.7951
eV
Raw total energy
-97.7951
eV

Electronic Structure

Indirect band gap
0.0283
eV
Direct band gap
0.3101
eV
DOS at Fermi level
0.6781
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

TmN TbN

Computed at

2024-11-17 05:05:04.594297

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: agm026972273).

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 agm026972273
data_agm026972273
_cell_length_a     7.78710
_cell_length_b     7.78710
_cell_length_c     6.96727
_cell_angle_alpha  77.07649
_cell_angle_beta   77.07649
_cell_angle_gamma  25.84714
_cell_volume       179.27822
_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 0.16590 0.16590 0.16610 1.00000
  Tb3 Tb 0.83410 0.83410 0.83390 1.00000
  Tb4 Tb 0.16604 0.16604 0.66797 1.00000
  Tb5 Tb 0.83396 0.83396 0.33203 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  N1 N 0.66468 0.66468 0.91779 1.00000
  N2 N 0.33379 0.33379 0.58350 1.00000
  N3 N 0.33532 0.33532 0.08221 1.00000
  N4 N 0.00015 0.00015 0.24574 1.00000
  N5 N 0.99985 0.99985 0.75426 1.00000
  N6 N 0.66621 0.66621 0.41650 1.00000
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