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Tb4TmZr3N8

Alexandria ALEX

Alex-ID: agm045336946 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb4TmZr3N8
Alex-ID
agm045336946
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
219.08
ų
Cell a
6.7856
Å
Cell b
6.7856
Å
Cell c
6.7856
Å
α angle
59.63
°
β angle
59.63
°
γ angle
59.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4TmZr3N8
Tb
4.00 · 25.0%
Tm
1.00 · 6.3%
Zr
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9180
eV/atom
Corrected total energy
-142.9533
eV
Raw total energy
-142.9533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Tb3TmZr2N6 TbZrN2

Computed at

2024-12-22 13:22:44

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: agm045336946).

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 agm045336946
data_agm045336946
_cell_length_a     6.78559
_cell_length_b     6.78559
_cell_length_c     6.78559
_cell_angle_alpha  59.63237
_cell_angle_beta   59.63237
_cell_angle_gamma  59.63237
_cell_volume       219.08098
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Tb4 Tb 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Zr2 Zr 0.00000 0.50000 0.00000 1.00000
  Zr3 Zr 0.50000 0.00000 0.00000 1.00000
  N1 N 0.74764 0.23789 0.74764 1.00000
  N2 N 0.74764 0.74764 0.23789 1.00000
  N3 N 0.75630 0.75630 0.75630 1.00000
  N4 N 0.23789 0.74764 0.74764 1.00000
  N5 N 0.76211 0.25236 0.25236 1.00000
  N6 N 0.24370 0.24370 0.24370 1.00000
  N7 N 0.25236 0.25236 0.76211 1.00000
  N8 N 0.25236 0.76211 0.25236 1.00000
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