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Tb2ErTm3N6

Alexandria ALEX

Alex-ID: agm042913387 · Space group: C2/m (#12)

Basic Information

Formula
Tb2ErTm3N6
Alex-ID
agm042913387
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.54
ų
Cell a
5.9562
Å
Cell b
5.9562
Å
Cell c
5.9566
Å
α angle
80.41
°
β angle
99.59
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ErTm3N6
Tb
2.00 · 16.7%
Er
1.00 · 8.3%
Tm
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-1.9472
eV/atom
Corrected total energy
-98.3230
eV
Raw total energy
-98.3230
eV

Electronic Structure

Indirect band gap
0.4064
eV
Direct band gap
0.8946
eV
DOS at Fermi level
0.0580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

ErTm4N5 Er4TmN5 TbN

Computed at

2025-02-25 06:48:53

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: agm042913387).

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 agm042913387
data_agm042913387
_cell_length_a     5.95617
_cell_length_b     5.95617
_cell_length_c     5.95656
_cell_angle_alpha  80.40829
_cell_angle_beta   99.59171
_cell_angle_gamma  60.00072
_cell_volume       172.54425
_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 0.33328 0.33328 0.50000 1.00000
  Tb2 Tb 0.66672 0.66672 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.16624 0.16624 0.00000 1.00000
  Tm2 Tm 0.83376 0.83376 0.00000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  N1 N 0.41548 0.91524 0.75431 1.00000
  N2 N 0.24593 0.75407 0.24568 1.00000
  N3 N 0.58452 0.08476 0.24569 1.00000
  N4 N 0.08476 0.58452 0.75431 1.00000
  N5 N 0.75407 0.24593 0.75432 1.00000
  N6 N 0.91524 0.41548 0.24569 1.00000
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