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AcMn3Si2

Alexandria ALEX

Alex-ID: agm005807056 · Space group: C2/m (#12)

Basic Information

Formula
AcMn3Si2
Alex-ID
agm005807056
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.57
ų
Cell a
4.0331
Å
Cell b
7.4984
Å
Cell c
7.5483
Å
α angle
111.99
°
β angle
90.00
°
γ angle
105.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcMn3Si2
Ac
2.00 · 16.7%
Mn
6.00 · 50.0%
Si
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
-0.3289
eV/atom
Corrected total energy
-88.8732
eV
Raw total energy
-88.8732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
8.6813
Total magnetisation
7.6399
μB

Additional Information

Prototype ID

AB2C3_6_spg12

Decomposition

Mn3Si AcSi

Computed at

2023-08-24 22:51:53.040623

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: agm005807056).

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 agm005807056
data_agm005807056
_cell_length_a     4.03311
_cell_length_b     7.49842
_cell_length_c     7.54829
_cell_angle_alpha  111.98769
_cell_angle_beta   90.00000
_cell_angle_gamma  105.60064
_cell_volume       202.57372
_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
  Ac1 Ac 0.84361 0.68721 0.92434 1.00000
  Ac2 Ac 0.15639 0.31279 0.07566 1.00000
  Mn1 Mn 0.31670 0.63341 0.54301 1.00000
  Mn2 Mn 0.97312 0.94624 0.63074 1.00000
  Mn3 Mn 0.57686 0.15372 0.62476 1.00000
  Mn4 Mn 0.42314 0.84628 0.37524 1.00000
  Mn5 Mn 0.02688 0.05376 0.36926 1.00000
  Mn6 Mn 0.68330 0.36659 0.45699 1.00000
  Si1 Si 0.47988 0.95976 0.81323 1.00000
  Si2 Si 0.52012 0.04024 0.18677 1.00000
  Si3 Si 0.82429 0.64859 0.34904 1.00000
  Si4 Si 0.17571 0.35141 0.65096 1.00000
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