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Ca2FeSi2

Alexandria ALEX

Alex-ID: agm005406955 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2FeSi2
Alex-ID
agm005406955
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
112.16
ų
Cell a
9.4850
Å
Cell b
9.4850
Å
Cell c
9.4850
Å
α angle
158.74
°
β angle
158.74
°
γ angle
30.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2FeSi2
Ca
2.00 · 40.0%
Fe
1.00 · 20.0%
Si
2.00 · 40.0%

Energy & Stability

Energy above hull
0.7416
eV/atom
Formation energy
0.2611
eV/atom
Corrected total energy
-22.0075
eV
Raw total energy
-22.0075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
4.2898
Total magnetisation
2.3496
μB

Additional Information

Prototype ID

AB2C2_572_spg139

Decomposition

Ca2Si FeSi

Computed at

2023-03-17 21:12:37.897137

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: agm005406955).

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 agm005406955
data_agm005406955
_cell_length_a     9.48502
_cell_length_b     9.48502
_cell_length_c     9.48502
_cell_angle_alpha  158.73688
_cell_angle_beta   158.73688
_cell_angle_gamma  30.24838
_cell_volume       112.15631
_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 0.39298 0.39298 0.00000 1.00000
  Ca2 Ca 0.60702 0.60702 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.25000 0.75000 0.50000 1.00000
  Si2 Si 0.75000 0.25000 0.50000 1.00000
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