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Y2ThN3

Alexandria ALEX

Alex-ID: agm005756244 · Space group: C2/m (#12)

Basic Information

Formula
Y2ThN3
Alex-ID
agm005756244
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.46
ų
Cell a
3.4930
Å
Cell b
7.0297
Å
Cell c
8.5526
Å
α angle
108.28
°
β angle
90.00
°
γ angle
104.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2ThN3
Y
4.00 · 33.3%
Th
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3574
eV/atom
Formation energy
-1.4920
eV/atom
Corrected total energy
-106.3159
eV
Raw total energy
-106.3159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0267
eV
DOS at Fermi level
4.1658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_65_spg12

Decomposition

Y5ThN6 ThN

Computed at

2023-08-23 23:16:13.132696

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: agm005756244).

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 agm005756244
data_agm005756244
_cell_length_a     3.49296
_cell_length_b     7.02971
_cell_length_c     8.55259
_cell_angle_alpha  108.27514
_cell_angle_beta   89.99520
_cell_angle_gamma  104.39165
_cell_volume       192.46123
_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
  Y1 Y 0.17292 0.34586 0.33892 1.00000
  Y2 Y 0.82708 0.65414 0.66108 1.00000
  Y3 Y 0.32681 0.65363 0.16129 1.00000
  Y4 Y 0.67319 0.34637 0.83871 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
  N1 N 0.97081 0.94165 0.19539 1.00000
  N2 N 0.02919 0.05835 0.80461 1.00000
  N3 N 0.69409 0.38817 0.13794 1.00000
  N4 N 0.30591 0.61183 0.86206 1.00000
  N5 N 0.35961 0.71927 0.47340 1.00000
  N6 N 0.64039 0.28073 0.52660 1.00000
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