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U2Mn12Ge7

Alexandria ALEX

Alex-ID: agm005659399 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
U2Mn12Ge7
Alex-ID
agm005659399
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
307.30
ų
Cell a
3.4798
Å
Cell b
10.0980
Å
Cell c
10.0980
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Mn12Ge7
U
2.00 · 9.5%
Mn
12.00 · 57.1%
Ge
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
-0.1335
eV/atom
Corrected total energy
-167.7351
eV
Raw total energy
-167.7351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
23.3797
Total magnetisation
22.2700
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

U4Mn7Ge6 Mn3Ge U(MnGe)6

Computed at

2023-06-21 08:51:43.097140

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: agm005659399).

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 agm005659399
data_agm005659399
_cell_length_a     3.47982
_cell_length_b     10.09800
_cell_length_c     10.09800
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       307.29704
_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
  U1 U 0.50000 0.00000 0.00000 1.00000
  U2 U 0.00000 0.66667 0.33333 1.00000
  Mn1 Mn 0.50000 0.89557 0.60485 1.00000
  Mn2 Mn 0.50000 0.70928 0.10443 1.00000
  Mn3 Mn 0.50000 0.39515 0.29072 1.00000
  Mn4 Mn 0.50000 0.24115 0.79700 1.00000
  Mn5 Mn 0.50000 0.55585 0.75885 1.00000
  Mn6 Mn 0.50000 0.20300 0.44415 1.00000
  Mn7 Mn 0.00000 0.05797 0.55058 1.00000
  Mn8 Mn 0.00000 0.49261 0.94203 1.00000
  Mn9 Mn 0.00000 0.44942 0.50739 1.00000
  Mn10 Mn 0.00000 0.77972 0.72839 1.00000
  Mn11 Mn 0.00000 0.94866 0.22028 1.00000
  Mn12 Mn 0.00000 0.27161 0.05134 1.00000
  Ge1 Ge 0.00000 0.33333 0.66667 1.00000
  Ge2 Ge 0.00000 0.05168 0.79002 1.00000
  Ge3 Ge 0.00000 0.73835 0.94832 1.00000
  Ge4 Ge 0.00000 0.20998 0.26165 1.00000
  Ge5 Ge 0.50000 0.62890 0.54799 1.00000
  Ge6 Ge 0.50000 0.91910 0.37110 1.00000
  Ge7 Ge 0.50000 0.45201 0.08090 1.00000
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