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Tb4ErTm3N8

Alexandria ALEX

Alex-ID: agm063149264 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb4ErTm3N8
Alex-ID
agm063149264
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
233.15
ų
Cell a
6.9088
Å
Cell b
6.9088
Å
Cell c
6.9088
Å
α angle
59.99
°
β angle
59.99
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4ErTm3N8
Tb
4.00 · 25.0%
Er
1.00 · 6.3%
Tm
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-1.9197
eV/atom
Corrected total energy
-130.8422
eV
Raw total energy
-130.8422
eV

Electronic Structure

Indirect band gap
0.0597
eV
Direct band gap
0.0597
eV
DOS at Fermi level
0.5527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

ErTm4N5 Er4TmN5 TbN

Computed at

2025-03-17 15:53:34

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: agm063149264).

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 agm063149264
data_agm063149264
_cell_length_a     6.90877
_cell_length_b     6.90877
_cell_length_c     6.90877
_cell_angle_alpha  59.99438
_cell_angle_beta   59.99438
_cell_angle_gamma  59.99438
_cell_volume       233.14776
_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 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.50000 0.00000 0.00000 1.00000
  Tb4 Tb 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  N1 N 0.75139 0.25244 0.75139 1.00000
  N2 N 0.25244 0.75139 0.75139 1.00000
  N3 N 0.74811 0.74811 0.74811 1.00000
  N4 N 0.75139 0.75139 0.25244 1.00000
  N5 N 0.24861 0.24861 0.74756 1.00000
  N6 N 0.25189 0.25189 0.25189 1.00000
  N7 N 0.74756 0.24861 0.24861 1.00000
  N8 N 0.24861 0.74756 0.24861 1.00000
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