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Ca2Fe3

Alexandria ALEX

Alex-ID: agm005508128 · Space group: Fdd2 (#43)

Basic Information

Formula
Ca2Fe3
Alex-ID
agm005508128
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
196.15
ų
Cell a
8.7363
Å
Cell b
7.9610
Å
Cell c
5.4238
Å
α angle
79.00
°
β angle
63.45
°
γ angle
37.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Fe3
Ca
4.00 · 40.0%
Fe
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3348
eV/atom
Formation energy
0.3348
eV/atom
Corrected total energy
-55.4367
eV
Raw total energy
-55.4367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
12.5908
Total magnetisation
12.6824
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Fe Ca

Computed at

2023-03-19 17:10:15.844141

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: agm005508128).

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 agm005508128
data_agm005508128
_cell_length_a     8.73634
_cell_length_b     7.96096
_cell_length_c     5.42377
_cell_angle_alpha  79.00485
_cell_angle_beta   63.44666
_cell_angle_gamma  37.54849
_cell_volume       196.15171
_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 0.81882 0.28068 0.51493 1.00000
  Ca2 Ca 0.38557 0.51493 0.28068 1.00000
  Ca3 Ca 0.96932 0.43118 0.86443 1.00000
  Ca4 Ca 0.73507 0.86443 0.43118 1.00000
  Fe1 Fe 0.38101 0.86844 0.45091 1.00000
  Fe2 Fe 0.29963 0.45091 0.86844 1.00000
  Fe3 Fe 0.38156 0.86899 0.95037 1.00000
  Fe4 Fe 0.79909 0.95037 0.86899 1.00000
  Fe5 Fe 0.11497 0.88503 0.88503 1.00000
  Fe6 Fe 0.36497 0.13503 0.13503 1.00000
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