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Ca13Fe11

Alexandria ALEX

Alex-ID: agm008587795 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Ca13Fe11
Alex-ID
agm008587795
Elements
2
Sites
24
Space group
R3m (#160)
Crystal system
trigonal
Volume
589.27
ų
Cell a
9.7607
Å
Cell b
9.7607
Å
Cell c
9.7607
Å
α angle
55.53
°
β angle
55.53
°
γ angle
55.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca13Fe11
Ca
13.00 · 54.2%
Fe
11.00 · 45.8%

Energy & Stability

Energy above hull
0.4712
eV/atom
Formation energy
0.4712
eV/atom
Corrected total energy
-107.8082
eV
Raw total energy
-107.8082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
31.7769
Total magnetisation
24.7178
μB

Additional Information

Prototype ID

A11B13_4_spg160

Decomposition

Fe Ca

Computed at

2024-06-28 21:18:16.359245

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: agm008587795).

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 agm008587795
data_agm008587795
_cell_length_a     9.76071
_cell_length_b     9.76071
_cell_length_c     9.76071
_cell_angle_alpha  55.52725
_cell_angle_beta   55.52725
_cell_angle_gamma  55.52725
_cell_volume       589.27185
_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 0.80553 0.18836 0.80553 1.00000
  Ca2 Ca 0.18836 0.80553 0.80553 1.00000
  Ca3 Ca 0.80553 0.80553 0.18836 1.00000
  Ca4 Ca 0.20527 0.81760 0.20527 1.00000
  Ca5 Ca 0.81760 0.20527 0.20527 1.00000
  Ca6 Ca 0.20527 0.20527 0.81760 1.00000
  Ca7 Ca 0.58868 0.58868 0.58868 1.00000
  Ca8 Ca 0.65381 0.65381 0.07971 1.00000
  Ca9 Ca 0.07971 0.65381 0.65381 1.00000
  Ca10 Ca 0.65381 0.07971 0.65381 1.00000
  Ca11 Ca 0.43659 0.05104 0.43659 1.00000
  Ca12 Ca 0.05104 0.43659 0.43659 1.00000
  Ca13 Ca 0.43659 0.43659 0.05104 1.00000
  Fe1 Fe 0.47260 0.47260 0.47260 1.00000
  Fe2 Fe 0.36775 0.36775 0.82952 1.00000
  Fe3 Fe 0.82952 0.36775 0.36775 1.00000
  Fe4 Fe 0.36775 0.82952 0.36775 1.00000
  Fe5 Fe 0.09772 0.38161 0.09772 1.00000
  Fe6 Fe 0.38161 0.09772 0.09772 1.00000
  Fe7 Fe 0.09772 0.09772 0.38161 1.00000
  Fe8 Fe 0.86250 0.86250 0.86250 1.00000
  Fe9 Fe 0.78304 0.78304 0.53037 1.00000
  Fe10 Fe 0.53037 0.78304 0.78304 1.00000
  Fe11 Fe 0.78304 0.53037 0.78304 1.00000
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