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Th6Mn4Al3GeOs

Alexandria ALEX

Alex-ID: agm010591297 · Space group: P-6m2 (#187)

Basic Information

Formula
Th6Mn4Al3GeOs
Alex-ID
agm010591297
Elements
5
Sites
15
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
327.56
ų
Cell a
9.2994
Å
Cell b
9.2994
Å
Cell c
4.3737
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6Mn4Al3GeOs
Th
6.00 · 40.0%
Mn
4.00 · 26.7%
Al
3.00 · 20.0%
Ge
1.00 · 6.7%
Os
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-0.2821
eV/atom
Corrected total energy
-112.5276
eV
Raw total energy
-112.5276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5580
Total magnetisation
8.4756
μB

Additional Information

Prototype ID

ABC3D4E6_5_spg187

Decomposition

Th2Al Th2Ge Mn24Al5 ThAl2 Th7Os3

Computed at

2024-06-24 11:53:58.871875

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: agm010591297).

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 agm010591297
data_agm010591297
_cell_length_a     9.29939
_cell_length_b     9.29939
_cell_length_c     4.37369
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       327.55740
_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
  Th1 Th 0.70421 0.85210 0.00000 1.00000
  Th2 Th 0.14790 0.85210 0.00000 1.00000
  Th3 Th 0.14790 0.29579 0.00000 1.00000
  Th4 Th 0.40206 0.20103 0.50000 1.00000
  Th5 Th 0.79897 0.20103 0.50000 1.00000
  Th6 Th 0.79897 0.59794 0.50000 1.00000
  Mn1 Mn 0.33333 0.66667 0.00000 1.00000
  Mn2 Mn 0.98036 0.49018 0.00000 1.00000
  Mn3 Mn 0.50982 0.49018 0.00000 1.00000
  Mn4 Mn 0.50982 0.01964 0.00000 1.00000
  Al1 Al 0.13813 0.56907 0.50000 1.00000
  Al2 Al 0.43093 0.56907 0.50000 1.00000
  Al3 Al 0.43093 0.86187 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.66667 0.33333 0.00000 1.00000
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