Navigation

HEAS Data Platform · Materials Science Database

Tb2Dy3HoN6

Alexandria ALEX

Alex-ID: agm043277157 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Dy3HoN6
Alex-ID
agm043277157
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.47
ų
Cell a
6.0238
Å
Cell b
6.0238
Å
Cell c
6.0235
Å
α angle
80.41
°
β angle
80.41
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy3HoN6
Tb
2.00 · 16.7%
Dy
3.00 · 25.0%
Ho
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-1.8837
eV/atom
Corrected total energy
-97.9740
eV
Raw total energy
-97.9740
eV

Electronic Structure

Indirect band gap
0.3549
eV
Direct band gap
0.7746
eV
DOS at Fermi level
0.1057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

DyHo4N5 Dy4HoN5 Tb4DyN5

Computed at

2024-08-25 00:05:28.112582

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: agm043277157).

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 agm043277157
data_agm043277157
_cell_length_a     6.02376
_cell_length_b     6.02376
_cell_length_c     6.02350
_cell_angle_alpha  80.40760
_cell_angle_beta   80.40760
_cell_angle_gamma  119.99897
_cell_volume       178.46535
_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 0.66673 0.33327 0.00000 1.00000
  Tb2 Tb 0.33327 0.66673 0.00000 1.00000
  Dy1 Dy 0.83362 0.16638 0.50000 1.00000
  Dy2 Dy 0.16638 0.83362 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  N1 N 0.58495 0.91652 0.25047 1.00000
  N2 N 0.75198 0.75198 0.74938 1.00000
  N3 N 0.41505 0.08348 0.74953 1.00000
  N4 N 0.91652 0.58495 0.25047 1.00000
  N5 N 0.24802 0.24802 0.25062 1.00000
  N6 N 0.08348 0.41505 0.74953 1.00000
Get direct link