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Ac3Th2N4

Alexandria ALEX

Alex-ID: agm005690660 · Space group: C2/m (#12)

Basic Information

Formula
Ac3Th2N4
Alex-ID
agm005690660
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.71
ų
Cell a
3.8765
Å
Cell b
6.6683
Å
Cell c
8.4134
Å
α angle
77.24
°
β angle
76.68
°
γ angle
73.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Th2N4
Ac
3.00 · 33.3%
Th
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1374
eV/atom
Formation energy
-1.2482
eV/atom
Corrected total energy
-70.2140
eV
Raw total energy
-70.2140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.6343
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

A2B3C4_992_spg12

Decomposition

AcThN2 Ac

Computed at

2023-06-27 18:44:40.626188

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: agm005690660).

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 agm005690660
data_agm005690660
_cell_length_a     3.87645
_cell_length_b     6.66828
_cell_length_c     8.41340
_cell_angle_alpha  77.24420
_cell_angle_beta   76.68093
_cell_angle_gamma  73.10231
_cell_volume       199.71045
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.19818 0.40419 0.19946 1.00000
  Ac3 Ac 0.80182 0.59581 0.80054 1.00000
  Th1 Th 0.60565 0.17194 0.61675 1.00000
  Th2 Th 0.39435 0.82806 0.38325 1.00000
  N1 N 0.80352 0.05672 0.33624 1.00000
  N2 N 0.19648 0.94328 0.66376 1.00000
  N3 N 0.40654 0.30820 0.87871 1.00000
  N4 N 0.59346 0.69180 0.12129 1.00000
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