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Dy3Ho4TmN8

Alexandria ALEX

Alex-ID: agm050620400 · Space group: R-3m (#166)

Basic Information

Formula
Dy3Ho4TmN8
Alex-ID
agm050620400
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
233.00
ų
Cell a
6.9069
Å
Cell b
6.9069
Å
Cell c
6.9069
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Ho4TmN8
Dy
3.00 · 18.8%
Ho
4.00 · 25.0%
Tm
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-1.9246
eV/atom
Corrected total energy
-131.0109
eV
Raw total energy
-131.0109
eV

Electronic Structure

Indirect band gap
0.0740
eV
Direct band gap
0.0740
eV
DOS at Fermi level
0.5207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

DyHo4N5 Dy4HoN5 TmN

Computed at

2025-02-07 11:58:14

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: agm050620400).

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 agm050620400
data_agm050620400
_cell_length_a     6.90694
_cell_length_b     6.90694
_cell_length_c     6.90694
_cell_angle_alpha  60.00091
_cell_angle_beta   60.00091
_cell_angle_gamma  60.00091
_cell_volume       232.99745
_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
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.50000 0.00000 0.00000 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Ho4 Ho 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  N1 N 0.74817 0.25095 0.25095 1.00000
  N2 N 0.25095 0.25095 0.74817 1.00000
  N3 N 0.25049 0.25049 0.25049 1.00000
  N4 N 0.25095 0.74817 0.25095 1.00000
  N5 N 0.74905 0.25183 0.74905 1.00000
  N6 N 0.74951 0.74951 0.74951 1.00000
  N7 N 0.74905 0.74905 0.25183 1.00000
  N8 N 0.25183 0.74905 0.74905 1.00000
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