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Ca2Fe6Co6As7

Alexandria ALEX

Alex-ID: agm009686509 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Ca2Fe6Co6As7
Alex-ID
agm009686509
Elements
4
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
289.16
ų
Cell a
9.4168
Å
Cell b
9.4168
Å
Cell c
3.7653
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Fe6Co6As7
Ca
2.00 · 9.5%
Fe
6.00 · 28.6%
Co
6.00 · 28.6%
As
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-0.3256
eV/atom
Corrected total energy
-136.9065
eV
Raw total energy
-136.9064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.2139
Total magnetisation
12.1412
μB

Additional Information

Prototype ID

A2B6C6D7_0_spg174

Decomposition

Fe4Co CaFeCoAs2 CoAs

Computed at

2024-04-06 18:41:23

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: agm009686509).

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 agm009686509
data_agm009686509
_cell_length_a     9.41681
_cell_length_b     9.41681
_cell_length_c     3.76533
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       289.16209
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.33333 0.66667 0.50000 1.00000
  Fe1 Fe 0.45285 0.21696 0.00000 1.00000
  Fe2 Fe 0.78304 0.23589 0.00000 1.00000
  Fe3 Fe 0.76411 0.54715 0.00000 1.00000
  Fe4 Fe 0.28763 0.37709 0.00000 1.00000
  Fe5 Fe 0.62291 0.91054 0.00000 1.00000
  Fe6 Fe 0.08946 0.71237 0.00000 1.00000
  Co1 Co 0.23192 0.94916 0.50000 1.00000
  Co2 Co 0.05084 0.28276 0.50000 1.00000
  Co3 Co 0.71724 0.76808 0.50000 1.00000
  Co4 Co 0.51075 0.45259 0.50000 1.00000
  Co5 Co 0.54741 0.05816 0.50000 1.00000
  Co6 Co 0.94184 0.48925 0.50000 1.00000
  As1 As 0.66667 0.33333 0.50000 1.00000
  As2 As 0.55431 0.62654 0.00000 1.00000
  As3 As 0.37346 0.92777 0.00000 1.00000
  As4 As 0.07223 0.44569 0.00000 1.00000
  As5 As 0.25756 0.21057 0.50000 1.00000
  As6 As 0.78943 0.04699 0.50000 1.00000
  As7 As 0.95301 0.74244 0.50000 1.00000
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