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DyHo3Tm4N8

Alexandria ALEX

Alex-ID: agm045650138 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
DyHo3Tm4N8
Alex-ID
agm045650138
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
228.21
ų
Cell a
6.8595
Å
Cell b
6.8595
Å
Cell c
6.8595
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyHo3Tm4N8
Dy
1.00 · 6.3%
Ho
3.00 · 18.8%
Tm
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.9657
eV/atom
Corrected total energy
-131.2967
eV
Raw total energy
-131.2967
eV

Electronic Structure

Indirect band gap
0.1060
eV
Direct band gap
0.1060
eV
DOS at Fermi level
0.4879
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

DyHo4N5 Dy4HoN5 TmN

Computed at

2025-03-29 17:23:01

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: agm045650138).

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 agm045650138
data_agm045650138
_cell_length_a     6.85953
_cell_length_b     6.85953
_cell_length_c     6.85953
_cell_angle_alpha  59.99731
_cell_angle_beta   59.99731
_cell_angle_gamma  59.99731
_cell_volume       228.21369
_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 0.00000 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Tm4 Tm 0.50000 0.00000 0.00000 1.00000
  N1 N 0.75044 0.25143 0.25143 1.00000
  N2 N 0.25143 0.75044 0.25143 1.00000
  N3 N 0.24903 0.24903 0.24903 1.00000
  N4 N 0.25143 0.25143 0.75044 1.00000
  N5 N 0.74857 0.74857 0.24956 1.00000
  N6 N 0.75097 0.75097 0.75097 1.00000
  N7 N 0.74857 0.24956 0.74857 1.00000
  N8 N 0.24956 0.74857 0.74857 1.00000
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