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HEAS Data Platform · Materials Science Database

Tb2Tm3N4

Alexandria ALEX

Alex-ID: agm005690695 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Tm3N4
Alex-ID
agm005690695
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.01
ų
Cell a
3.4433
Å
Cell b
5.9779
Å
Cell c
7.7643
Å
α angle
75.11
°
β angle
77.19
°
γ angle
73.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Tm3N4
Tb
2.00 · 22.2%
Tm
3.00 · 33.3%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-1.7212
eV/atom
Corrected total energy
-69.9795
eV
Raw total energy
-69.9795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Tb6N5 Tb TmN

Computed at

2023-06-27 19:20:26.950965

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: agm005690695).

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 agm005690695
data_agm005690695
_cell_length_a     3.44331
_cell_length_b     5.97785
_cell_length_c     7.76433
_cell_angle_alpha  75.10883
_cell_angle_beta   77.18882
_cell_angle_gamma  73.26142
_cell_volume       146.00977
_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 0.60428 0.18041 0.61103 1.00000
  Tb2 Tb 0.39572 0.81959 0.38897 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.20616 0.40050 0.18718 1.00000
  Tm3 Tm 0.79384 0.59950 0.81282 1.00000
  N1 N 0.80090 0.10100 0.29719 1.00000
  N2 N 0.19910 0.89900 0.70281 1.00000
  N3 N 0.39652 0.30230 0.90467 1.00000
  N4 N 0.60348 0.69770 0.09533 1.00000
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