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Pa2Mn12Ge7

Alexandria ALEX

Alex-ID: agm005659431 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Pa2Mn12Ge7
Alex-ID
agm005659431
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
310.83
ų
Cell a
3.5805
Å
Cell b
10.0122
Å
Cell c
10.0122
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Mn12Ge7
Pa
2.00 · 9.5%
Mn
12.00 · 57.1%
Ge
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
-0.1870
eV/atom
Corrected total energy
-165.2806
eV
Raw total energy
-165.2806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
19.1660
Total magnetisation
25.6662
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

Mn3Ge Pa4Mn7Ge6 Pa(MnGe)6

Computed at

2023-06-21 08:26:18.205712

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: agm005659431).

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 agm005659431
data_agm005659431
_cell_length_a     3.58048
_cell_length_b     10.01216
_cell_length_c     10.01216
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       310.83288
_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
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Pa2 Pa 0.00000 0.66667 0.33333 1.00000
  Mn1 Mn 0.50000 0.89982 0.61118 1.00000
  Mn2 Mn 0.50000 0.71135 0.10018 1.00000
  Mn3 Mn 0.50000 0.38882 0.28865 1.00000
  Mn4 Mn 0.50000 0.24050 0.79553 1.00000
  Mn5 Mn 0.50000 0.55503 0.75950 1.00000
  Mn6 Mn 0.50000 0.20447 0.44497 1.00000
  Mn7 Mn 0.00000 0.05518 0.54893 1.00000
  Mn8 Mn 0.00000 0.49375 0.94482 1.00000
  Mn9 Mn 0.00000 0.45107 0.50625 1.00000
  Mn10 Mn 0.00000 0.77617 0.72122 1.00000
  Mn11 Mn 0.00000 0.94505 0.22383 1.00000
  Mn12 Mn 0.00000 0.27878 0.05495 1.00000
  Ge1 Ge 0.00000 0.33333 0.66667 1.00000
  Ge2 Ge 0.00000 0.05409 0.79250 1.00000
  Ge3 Ge 0.00000 0.73841 0.94591 1.00000
  Ge4 Ge 0.00000 0.20750 0.26159 1.00000
  Ge5 Ge 0.50000 0.62739 0.54694 1.00000
  Ge6 Ge 0.50000 0.91954 0.37261 1.00000
  Ge7 Ge 0.50000 0.45306 0.08046 1.00000
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