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DyTh2(AsN)2

Alexandria ALEX

Alex-ID: agm024141063 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
DyTh2(AsN)2
Alex-ID
agm024141063
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
150.32
ų
Cell a
6.4893
Å
Cell b
6.4893
Å
Cell c
6.8559
Å
α angle
62.90
°
β angle
117.10
°
γ angle
143.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTh2(AsN)2
Dy
1.00 · 14.3%
Th
2.00 · 28.6%
As
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-1.6043
eV/atom
Corrected total energy
-55.8828
eV
Raw total energy
-55.8828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_66_spg71

Decomposition

Th3(AsN)2 DyN Th4As3N4 DyAs

Computed at

2025-05-20 09:16:48

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: agm024141063).

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 agm024141063
data_agm024141063
_cell_length_a     6.48929
_cell_length_b     6.48929
_cell_length_c     6.85588
_cell_angle_alpha  62.89893
_cell_angle_beta   117.10107
_cell_angle_gamma  143.60416
_cell_volume       150.32496
_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
  Th1 Th 0.19821 0.80179 0.74834 1.00000
  Th2 Th 0.80179 0.19821 0.25166 1.00000
  As1 As 0.54470 0.45530 0.33948 1.00000
  As2 As 0.45530 0.54470 0.66052 1.00000
  N1 N 0.20562 0.79438 0.09435 1.00000
  N2 N 0.79438 0.20562 0.90565 1.00000
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