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Th2Mn3Ge

Alexandria ALEX

Alex-ID: agm002289641 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Th2Mn3Ge
Alex-ID
agm002289641
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
109.68
ų
Cell a
5.3225
Å
Cell b
5.3225
Å
Cell c
5.3225
Å
α angle
61.28
°
β angle
61.28
°
γ angle
61.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Mn3Ge
Ge
1.00 · 16.7%
Mn
3.00 · 50.0%
Th
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1748
eV/atom
Formation energy
-0.1146
eV/atom
Corrected total energy
-47.6586
eV
Raw total energy
-47.6586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
7.1247
Total magnetisation
6.2749
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Th2Ge Mn

Computed at

2018-12-25 17:31:46

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: agm002289641).

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 agm002289641
data_agm002289641
_cell_length_a     5.32252
_cell_length_b     5.32254
_cell_length_c     5.32254
_cell_angle_alpha  61.27675
_cell_angle_beta   61.27690
_cell_angle_gamma  61.27690
_cell_volume       109.68117
_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
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Mn3 Mn 0.50000 0.00000 0.00000 1.00000
  Th1 Th 0.62137 0.62137 0.62137 1.00000
  Th2 Th 0.37863 0.37863 0.37863 1.00000
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