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Th3MnAl3Si2

Alexandria ALEX

Alex-ID: agm002328601 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Th3MnAl3Si2
Alex-ID
agm002328601
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
187.29
ų
Cell a
4.3604
Å
Cell b
7.0426
Å
Cell c
7.0426
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3MnAl3Si2
Si
2.00 · 22.2%
Mn
1.00 · 11.1%
Al
3.00 · 33.3%
Th
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.5169
eV/atom
Corrected total energy
-58.1714
eV
Raw total energy
-58.1714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.7349
Total magnetisation
-0.0020
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Th(MnSi)2 Th2AlSi2 Th3Si2 ThAl2

Computed at

2019-02-07 22:29:16

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: agm002328601).

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 agm002328601
data_agm002328601
_cell_length_a     4.36040
_cell_length_b     7.04261
_cell_length_c     7.04261
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.29422
_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
  Si1 Si 0.50000 0.33333 0.66667 1.00000
  Si2 Si 0.50000 0.66667 0.33333 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.77609 0.77609 1.00000
  Al2 Al 0.50000 0.22391 0.00000 1.00000
  Al3 Al 0.50000 1.00000 0.22391 1.00000
  Th1 Th 0.00000 0.00000 0.60303 1.00000
  Th2 Th 0.00000 0.60303 1.00000 1.00000
  Th3 Th 0.00000 0.39697 0.39697 1.00000
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