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DyTm2N3

Alexandria ALEX

Alex-ID: agm017136044 · Space group: C2/m (#12)

Basic Information

Formula
DyTm2N3
Alex-ID
agm017136044
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.70
ų
Cell a
5.9351
Å
Cell b
5.9351
Å
Cell c
5.9348
Å
α angle
80.41
°
β angle
99.59
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTm2N3
Dy
2.00 · 16.7%
Tm
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-1.9711
eV/atom
Corrected total energy
-98.4617
eV
Raw total energy
-98.4617
eV

Electronic Structure

Indirect band gap
0.4316
eV
Direct band gap
0.9387
eV
DOS at Fermi level
0.0286
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

TmN DyN

Computed at

2025-02-28 05:01:25

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: agm017136044).

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 agm017136044
data_agm017136044
_cell_length_a     5.93511
_cell_length_b     5.93511
_cell_length_c     5.93485
_cell_angle_alpha  80.40773
_cell_angle_beta   99.59227
_cell_angle_gamma  60.00049
_cell_volume       170.70018
_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 0.66670 0.66670 0.00000 1.00000
  Dy2 Dy 0.33330 0.33330 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Tm3 Tm 0.83374 0.83374 0.50000 1.00000
  Tm4 Tm 0.16626 0.16626 0.50000 1.00000
  N1 N 0.75357 0.24643 0.25284 1.00000
  N2 N 0.24643 0.75357 0.74716 1.00000
  N3 N 0.08426 0.58504 0.25283 1.00000
  N4 N 0.41496 0.91574 0.25283 1.00000
  N5 N 0.58504 0.08426 0.74717 1.00000
  N6 N 0.91574 0.41496 0.74717 1.00000
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