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Ac2Th2Sn2N

Alexandria ALEX

Alex-ID: agm022620122 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ac2Th2Sn2N
Alex-ID
agm022620122
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
216.06
ų
Cell a
9.6823
Å
Cell b
9.6823
Å
Cell c
9.6823
Å
α angle
150.76
°
β angle
150.76
°
γ angle
41.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Th2Sn2N
Ac
2.00 · 28.6%
Th
2.00 · 28.6%
Sn
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-0.9259
eV/atom
Corrected total energy
-45.5012
eV
Raw total energy
-45.5012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0276
Total magnetisation
1.1629
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

ThN Ac4Sn3 Th3Sn2 Th

Computed at

2025-05-24 18:16:39

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: agm022620122).

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 agm022620122
data_agm022620122
_cell_length_a     9.68225
_cell_length_b     9.68225
_cell_length_c     9.68225
_cell_angle_alpha  150.76070
_cell_angle_beta   150.76070
_cell_angle_gamma  41.82591
_cell_volume       216.06093
_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 0.17353 0.17353 1.00000 1.00000
  Ac2 Ac 0.82647 0.82647 0.00000 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.36790 0.36790 1.00000 1.00000
  Sn2 Sn 0.63210 0.63210 0.00000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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