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Ca2MnSi2

Alexandria ALEX

Alex-ID: agm005239908 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ca2MnSi2
Alex-ID
agm005239908
Elements
3
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
124.49
ų
Cell a
2.9887
Å
Cell b
2.9887
Å
Cell c
13.9366
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2MnSi2
Ca
2.00 · 40.0%
Mn
1.00 · 20.0%
Si
2.00 · 40.0%

Energy & Stability

Energy above hull
1.3881
eV/atom
Formation energy
0.9219
eV/atom
Corrected total energy
-19.4102
eV
Raw total energy
-19.4102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
5.0508
Total magnetisation
-4.2184
μB

Additional Information

Prototype ID

AB2C2_577_spg139

Decomposition

Mn3Si Ca5Si3 MnSi

Computed at

2024-10-08 22:40:12

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: agm005239908).

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 agm005239908
data_agm005239908
_cell_length_a     2.98871
_cell_length_b     2.98871
_cell_length_c     13.93663
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       124.48711
_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 0.50000 0.50000 0.21335 1.00000
  Ca2 Ca 0.50000 0.50000 0.78665 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.58385 1.00000
  Si2 Si 0.50000 0.50000 0.41615 1.00000
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