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Th3Al2Ge7

Alexandria ALEX

Alex-ID: agm002328126 · Space group: P2/m (#10)

Basic Information

Formula
Th3Al2Ge7
Alex-ID
agm002328126
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
259.47
ų
Cell a
4.2805
Å
Cell b
4.5470
Å
Cell c
13.4222
Å
α angle
83.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Al2Ge7
Ge
7.00 · 58.3%
Al
2.00 · 16.7%
Th
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1239
eV/atom
Formation energy
-0.3516
eV/atom
Corrected total energy
-66.2991
eV
Raw total energy
-66.2991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.0214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_13_spg10

Decomposition

ThGe2 Ge Al

Computed at

2019-02-25 21:38:29

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: agm002328126).

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 agm002328126
data_agm002328126
_cell_length_a     4.28055
_cell_length_b     4.54700
_cell_length_c     13.42225
_cell_angle_alpha  83.30977
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       259.46669
_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 0.50000 0.73291 0.54559 1.00000
  Ge2 Ge 0.50000 0.26710 0.45443 1.00000
  Ge3 Ge 0.00000 0.58396 0.82852 1.00000
  Ge4 Ge 0.00000 0.00000 0.99998 1.00000
  Ge5 Ge 0.00000 0.41601 0.17147 1.00000
  Ge6 Ge 0.50000 0.91645 0.17397 1.00000
  Ge7 Ge 0.50000 0.08356 0.82601 1.00000
  Al1 Al 0.50000 0.62391 0.73004 1.00000
  Al2 Al 0.50000 0.37608 0.26998 1.00000
  Th1 Th 0.50000 0.50000 0.99998 1.00000
  Th2 Th 0.00000 0.17942 0.63236 1.00000
  Th3 Th 0.00000 0.82059 0.36766 1.00000
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