Navigation

HEAS Data Platform · Materials Science Database

Th3Mn3Ge7

Alexandria ALEX

Alex-ID: agm008409124 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Th3Mn3Ge7
Alex-ID
agm008409124
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
253.55
ų
Cell a
13.3932
Å
Cell b
13.3932
Å
Cell c
4.3654
Å
α angle
90.00
°
β angle
90.00
°
γ angle
161.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Mn3Ge7
Th
3.00 · 23.1%
Mn
3.00 · 23.1%
Ge
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0590
eV/atom
Formation energy
-0.4394
eV/atom
Corrected total energy
-87.8101
eV
Raw total energy
-87.8101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
8.5835
Total magnetisation
5.1332
μB

Additional Information

Prototype ID

A3B3C7_1_spg38

Decomposition

Th3Mn2Ge7 Th(MnGe)2 Th(MnGe)6

Computed at

2024-05-04 13:19:02.349226

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: agm008409124).

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 agm008409124
data_agm008409124
_cell_length_a     13.39320
_cell_length_b     13.39320
_cell_length_c     4.36537
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.10723
_cell_volume       253.55003
_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 0.00544 0.99456 0.00000 1.00000
  Th2 Th 0.68827 0.31173 0.50000 1.00000
  Th3 Th 0.31860 0.68140 0.50000 1.00000
  Mn1 Mn 0.86874 0.13126 0.00000 1.00000
  Mn2 Mn 0.13260 0.86740 0.00000 1.00000
  Mn3 Mn 0.44389 0.55611 0.50000 1.00000
  Ge1 Ge 0.59718 0.40282 0.00000 1.00000
  Ge2 Ge 0.40788 0.59212 0.00000 1.00000
  Ge3 Ge 0.77922 0.22078 0.00000 1.00000
  Ge4 Ge 0.22148 0.77852 0.00000 1.00000
  Ge5 Ge 0.90850 0.09150 0.50000 1.00000
  Ge6 Ge 0.09749 0.90251 0.50000 1.00000
  Ge7 Ge 0.53071 0.46929 0.50000 1.00000
Get direct link