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HEAS Data Platform · Materials Science Database

Mn11Si19

Alexandria ALEX

Alex-ID: agm006229296 · Space group: P-4n2 (#118)

Alexandria Database API

Basic Information

Formula
Mn11Si19
Alex-ID
agm006229296
Elements
2
Sites
120
Space group
P-4n2 (#118)
Crystal system
tetragonal
Volume
1,436.12
ų
Cell a
5.4876
Å
Cell b
5.4876
Å
Cell c
47.6907
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn11Si19
Mn
44.00 · 36.7%
Si
76.00 · 63.3%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-0.4242
eV/atom
Corrected total energy
-866.5085
eV
Raw total energy
-866.5085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
86.5449
Total magnetisation
4.2693
μB

Additional Information

Prototype ID

A11B19_0_spg118

Decomposition

Mn4Si7 MnSi

Computed at

2024-10-21 06:10:41

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: agm006229296).

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 agm006229296
data_agm006229296
_cell_length_a     5.48755
_cell_length_b     5.48755
_cell_length_c     47.69075
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1436.12177
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Mn3 Mn 0.00000 0.50000 0.52362 1.00000
  Mn4 Mn 0.50000 0.00000 0.47638 1.00000
  Mn5 Mn 0.50000 0.00000 0.02362 1.00000
  Mn6 Mn 0.00000 0.50000 0.97638 1.00000
  Mn7 Mn 0.00000 0.00000 0.45254 1.00000
  Mn8 Mn 0.00000 0.00000 0.54746 1.00000
  Mn9 Mn 0.50000 0.50000 0.95254 1.00000
  Mn10 Mn 0.50000 0.50000 0.04746 1.00000
  Mn11 Mn 0.00000 0.50000 0.06976 1.00000
  Mn12 Mn 0.50000 0.00000 0.93024 1.00000
  Mn13 Mn 0.50000 0.00000 0.56976 1.00000
  Mn14 Mn 0.00000 0.50000 0.43024 1.00000
  Mn15 Mn 0.00000 0.00000 0.09005 1.00000
  Mn16 Mn 0.00000 0.00000 0.90995 1.00000
  Mn17 Mn 0.50000 0.50000 0.59005 1.00000
  Mn18 Mn 0.50000 0.50000 0.40995 1.00000
  Mn19 Mn 0.00000 0.50000 0.61152 1.00000
  Mn20 Mn 0.50000 0.00000 0.38848 1.00000
  Mn21 Mn 0.50000 0.00000 0.11152 1.00000
  Mn22 Mn 0.00000 0.50000 0.88848 1.00000
  Mn23 Mn 0.00000 0.00000 0.36491 1.00000
  Mn24 Mn 0.00000 0.00000 0.63509 1.00000
  Mn25 Mn 0.50000 0.50000 0.86491 1.00000
  Mn26 Mn 0.50000 0.50000 0.13509 1.00000
  Mn27 Mn 0.00000 0.50000 0.15887 1.00000
  Mn28 Mn 0.50000 0.00000 0.84113 1.00000
  Mn29 Mn 0.50000 0.00000 0.65887 1.00000
  Mn30 Mn 0.00000 0.50000 0.34113 1.00000
  Mn31 Mn 0.00000 0.00000 0.18237 1.00000
  Mn32 Mn 0.00000 0.00000 0.81763 1.00000
  Mn33 Mn 0.50000 0.50000 0.68237 1.00000
  Mn34 Mn 0.50000 0.50000 0.31763 1.00000
  Mn35 Mn 0.00000 0.50000 0.70624 1.00000
  Mn36 Mn 0.50000 0.00000 0.29376 1.00000
  Mn37 Mn 0.50000 0.00000 0.20624 1.00000
  Mn38 Mn 0.00000 0.50000 0.79376 1.00000
  Mn39 Mn 0.00000 0.00000 0.27073 1.00000
  Mn40 Mn 0.00000 0.00000 0.72927 1.00000
  Mn41 Mn 0.50000 0.50000 0.77073 1.00000
  Mn42 Mn 0.50000 0.50000 0.22927 1.00000
  Mn43 Mn 0.00000 0.50000 0.25000 1.00000
  Mn44 Mn 0.50000 0.00000 0.75000 1.00000
  Si1 Si 0.22911 0.34703 0.01428 1.00000
  Si2 Si 0.77089 0.65297 0.01428 1.00000
  Si3 Si 0.34703 0.77089 0.98572 1.00000
  Si4 Si 0.65297 0.22911 0.98572 1.00000
  Si5 Si 0.72911 0.15297 0.51428 1.00000
  Si6 Si 0.27089 0.84703 0.51428 1.00000
  Si7 Si 0.84703 0.72911 0.48572 1.00000
  Si8 Si 0.15297 0.27089 0.48572 1.00000
  Si9 Si 0.84557 0.19564 0.04139 1.00000
  Si10 Si 0.15443 0.80436 0.04139 1.00000
  Si11 Si 0.19564 0.15443 0.95861 1.00000
  Si12 Si 0.80436 0.84557 0.95861 1.00000
  Si13 Si 0.34557 0.30436 0.54139 1.00000
  Si14 Si 0.65443 0.69564 0.54139 1.00000
  Si15 Si 0.69564 0.34557 0.45861 1.00000
  Si16 Si 0.30436 0.65443 0.45861 1.00000
  Si17 Si 0.32595 0.15952 0.06669 1.00000
  Si18 Si 0.67405 0.84048 0.06669 1.00000
  Si19 Si 0.15952 0.67405 0.93331 1.00000
  Si20 Si 0.84048 0.32595 0.93331 1.00000
  Si21 Si 0.82595 0.34048 0.56669 1.00000
  Si22 Si 0.17405 0.65952 0.56669 1.00000
  Si23 Si 0.65952 0.82595 0.43331 1.00000
  Si24 Si 0.34048 0.17405 0.43331 1.00000
  Si25 Si 0.66916 0.33803 0.09169 1.00000
  Si26 Si 0.33084 0.66197 0.09169 1.00000
  Si27 Si 0.33803 0.33084 0.90831 1.00000
  Si28 Si 0.66197 0.66916 0.90831 1.00000
  Si29 Si 0.16916 0.16197 0.59169 1.00000
  Si30 Si 0.83084 0.83803 0.59169 1.00000
  Si31 Si 0.83803 0.16916 0.40831 1.00000
  Si32 Si 0.16197 0.83084 0.40831 1.00000
  Si33 Si 0.15572 0.31256 0.11676 1.00000
  Si34 Si 0.84428 0.68744 0.11676 1.00000
  Si35 Si 0.31256 0.84428 0.88324 1.00000
  Si36 Si 0.68744 0.15572 0.88324 1.00000
  Si37 Si 0.65572 0.18744 0.61676 1.00000
  Si38 Si 0.34428 0.81256 0.61676 1.00000
  Si39 Si 0.81256 0.65572 0.38324 1.00000
  Si40 Si 0.18744 0.34428 0.38324 1.00000
  Si41 Si 0.78328 0.15306 0.14314 1.00000
  Si42 Si 0.21672 0.84694 0.14314 1.00000
  Si43 Si 0.15306 0.21672 0.85686 1.00000
  Si44 Si 0.84694 0.78328 0.85686 1.00000
  Si45 Si 0.28328 0.34694 0.64314 1.00000
  Si46 Si 0.71672 0.65306 0.64314 1.00000
  Si47 Si 0.65306 0.28328 0.35686 1.00000
  Si48 Si 0.34694 0.71672 0.35686 1.00000
  Si49 Si 0.34688 0.25723 0.17148 1.00000
  Si50 Si 0.65312 0.74277 0.17148 1.00000
  Si51 Si 0.25723 0.65312 0.82852 1.00000
  Si52 Si 0.74277 0.34688 0.82852 1.00000
  Si53 Si 0.84688 0.24277 0.67148 1.00000
  Si54 Si 0.15312 0.75723 0.67148 1.00000
  Si55 Si 0.75723 0.84688 0.32852 1.00000
  Si56 Si 0.24277 0.15312 0.32852 1.00000
  Si57 Si 0.79479 0.34654 0.19930 1.00000
  Si58 Si 0.20521 0.65346 0.19930 1.00000
  Si59 Si 0.34654 0.20521 0.80070 1.00000
  Si60 Si 0.65346 0.79479 0.80070 1.00000
  Si61 Si 0.29479 0.15346 0.69930 1.00000
  Si62 Si 0.70521 0.84654 0.69930 1.00000
  Si63 Si 0.84654 0.29479 0.30070 1.00000
  Si64 Si 0.15346 0.70521 0.30070 1.00000
  Si65 Si 0.15748 0.18012 0.22502 1.00000
  Si66 Si 0.84252 0.81988 0.22502 1.00000
  Si67 Si 0.18012 0.84252 0.77498 1.00000
  Si68 Si 0.81988 0.15748 0.77498 1.00000
  Si69 Si 0.65748 0.31988 0.72502 1.00000
  Si70 Si 0.34252 0.68012 0.72502 1.00000
  Si71 Si 0.68012 0.65748 0.27498 1.00000
  Si72 Si 0.31988 0.34252 0.27498 1.00000
  Si73 Si 0.66512 0.16512 0.25000 1.00000
  Si74 Si 0.33488 0.83488 0.25000 1.00000
  Si75 Si 0.16512 0.33488 0.75000 1.00000
  Si76 Si 0.83488 0.66512 0.75000 1.00000
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