Navigation

HEAS Data Platform · Materials Science Database

DyTh(MoN3)2

Alexandria ALEX

Alex-ID: agm013645897 · Space group: C2/c (#15)

Basic Information

Formula
DyTh(MoN3)2
Alex-ID
agm013645897
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
301.21
ų
Cell a
6.0997
Å
Cell b
7.2102
Å
Cell c
7.2113
Å
α angle
83.53
°
β angle
77.34
°
γ angle
77.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTh(MoN3)2
Dy
2.00 · 10.0%
Th
2.00 · 10.0%
Mo
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-1.1752
eV/atom
Corrected total energy
-186.3111
eV
Raw total energy
-186.3111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2225
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2D6_307_spg15

Decomposition

DyMoN3 MoN2 DyMoN2 Th3MoN6

Computed at

2025-02-27 17:02:24

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: agm013645897).

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 agm013645897
data_agm013645897
_cell_length_a     6.09975
_cell_length_b     7.21022
_cell_length_c     7.21126
_cell_angle_alpha  83.52939
_cell_angle_beta   77.34039
_cell_angle_gamma  77.32967
_cell_volume       301.21247
_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 0.74999 0.91244 0.08760 1.00000
  Dy2 Dy 0.25001 0.08756 0.91240 1.00000
  Th1 Th 0.75001 0.31596 0.68396 1.00000
  Th2 Th 0.24999 0.68404 0.31604 1.00000
  Mo1 Mo 0.76735 0.38691 0.19632 1.00000
  Mo2 Mo 0.73263 0.80366 0.61308 1.00000
  Mo3 Mo 0.23265 0.61309 0.80368 1.00000
  Mo4 Mo 0.26737 0.19634 0.38692 1.00000
  N1 N 0.85398 0.22311 0.99780 1.00000
  N2 N 0.64606 0.00214 0.77691 1.00000
  N3 N 0.14602 0.77689 0.00220 1.00000
  N4 N 0.35394 0.99786 0.22309 1.00000
  N5 N 0.63252 0.62595 0.11901 1.00000
  N6 N 0.86736 0.88105 0.37409 1.00000
  N7 N 0.36748 0.37405 0.88099 1.00000
  N8 N 0.13264 0.11895 0.62591 1.00000
  N9 N 0.01053 0.38807 0.33251 1.00000
  N10 N 0.48943 0.66748 0.61197 1.00000
  N11 N 0.98947 0.61193 0.66749 1.00000
  N12 N 0.51057 0.33252 0.38803 1.00000
Get direct link