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Ca2Mn12SnGe11

Alexandria ALEX

Alex-ID: agm019502012 · Space group: P6mm (#183)

Alexandria Database API

Basic Information

Formula
Ca2Mn12SnGe11
Alex-ID
agm019502012
Elements
4
Sites
26
Space group
P6mm (#183)
Crystal system
hexagonal
Volume
383.72
ų
Cell a
5.2157
Å
Cell b
5.2157
Å
Cell c
16.2876
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Mn12SnGe11
Ca
2.00 · 7.7%
Mn
12.00 · 46.2%
Sn
1.00 · 3.8%
Ge
11.00 · 42.3%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.2237
eV/atom
Corrected total energy
-174.6478
eV
Raw total energy
-174.6478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0460
eV
DOS at Fermi level
9.8145
Total magnetisation
22.8296
μB

Additional Information

Prototype ID

AB2C11D12_4_spg183

Decomposition

Mn3Ge MnGe CaSn3 Ca(MnGe)6

Computed at

2024-11-01 14:44:53.782796

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: agm019502012).

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 agm019502012
data_agm019502012
_cell_length_a     5.21574
_cell_length_b     5.21574
_cell_length_c     16.28756
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       383.72338
_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
  Ca1 Ca 0.00000 0.00000 0.99590 1.00000
  Ca2 Ca 0.00000 0.00000 0.50402 1.00000
  Mn1 Mn 0.00000 0.50000 0.12338 1.00000
  Mn2 Mn 0.00000 0.50000 0.62608 1.00000
  Mn3 Mn 0.50000 0.00000 0.12338 1.00000
  Mn4 Mn 0.50000 0.00000 0.62608 1.00000
  Mn5 Mn 0.50000 0.50000 0.12338 1.00000
  Mn6 Mn 0.50000 0.50000 0.62608 1.00000
  Mn7 Mn 0.00000 0.50000 0.37517 1.00000
  Mn8 Mn 0.00000 0.50000 0.87309 1.00000
  Mn9 Mn 0.50000 0.00000 0.37517 1.00000
  Mn10 Mn 0.50000 0.00000 0.87309 1.00000
  Mn11 Mn 0.50000 0.50000 0.37517 1.00000
  Mn12 Mn 0.50000 0.50000 0.87309 1.00000
  Sn1 Sn 0.00000 0.00000 0.17323 1.00000
  Ge1 Ge 0.33333 0.66667 0.50085 1.00000
  Ge2 Ge 0.33333 0.66667 0.99858 1.00000
  Ge3 Ge 0.66667 0.33333 0.99858 1.00000
  Ge4 Ge 0.66667 0.33333 0.50085 1.00000
  Ge5 Ge 0.33333 0.66667 0.24935 1.00000
  Ge6 Ge 0.33333 0.66667 0.74967 1.00000
  Ge7 Ge 0.66667 0.33333 0.24935 1.00000
  Ge8 Ge 0.66667 0.33333 0.74967 1.00000
  Ge9 Ge 0.00000 0.00000 0.67228 1.00000
  Ge10 Ge 0.00000 0.00000 0.33697 1.00000
  Ge11 Ge 0.00000 0.00000 0.82753 1.00000
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