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Ca4Fe3Si3O14

Alexandria ALEX

Alex-ID: agm010845296 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ca4Fe3Si3O14
Alex-ID
agm010845296
Elements
4
Sites
24
Space group
P1 (#1)
Crystal system
triclinic
Volume
331.51
ų
Cell a
5.1947
Å
Cell b
7.8865
Å
Cell c
8.1062
Å
α angle
89.37
°
β angle
92.72
°
γ angle
88.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Fe3Si3O14
Ca
4.00 · 16.7%
Fe
3.00 · 12.5%
Si
3.00 · 12.5%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0602
eV/atom
Formation energy
-2.9278
eV/atom
Corrected total energy
-189.3476
eV
Raw total energy
-171.3165
eV

Electronic Structure

Indirect band gap
1.7163
eV
Direct band gap
1.7283
eV
DOS at Fermi level
0.0000
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

A3B3C4D14_1_spg1

Decomposition

Ca3Fe2(SiO4)3 Ca(FeO2)2 Ca2SiO4 CaFeSiO4

Computed at

2024-05-15 05:04:47.609131

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: agm010845296).

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 agm010845296
data_agm010845296
_cell_length_a     5.19471
_cell_length_b     7.88650
_cell_length_c     8.10621
_cell_angle_alpha  89.36852
_cell_angle_beta   92.71626
_cell_angle_gamma  88.05803
_cell_volume       331.50578
_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 0.54225 0.85298 0.30465 1.00000
  Ca2 Ca 0.49670 0.32693 0.13215 1.00000
  Ca3 Ca 0.47734 0.15797 0.68053 1.00000
  Ca4 Ca 0.51346 0.71074 0.86464 1.00000
  Fe1 Fe 0.99598 0.48997 0.51821 1.00000
  Fe2 Fe 0.02208 0.01197 0.99550 1.00000
  Fe3 Fe 0.97631 0.64371 0.13973 1.00000
  Si1 Si 0.06498 0.13135 0.35681 1.00000
  Si2 Si 0.90976 0.35002 0.85937 1.00000
  Si3 Si 0.05050 0.85931 0.63986 1.00000
  O1 O 0.16573 0.96250 0.47665 1.00000
  O2 O 0.80275 0.49680 0.98502 1.00000
  O3 O 0.32706 0.64247 0.12702 1.00000
  O4 O 0.75641 0.14469 0.32894 1.00000
  O5 O 0.21973 0.32168 0.86818 1.00000
  O6 O 0.74002 0.87883 0.64416 1.00000
  O7 O 0.81510 0.59984 0.34353 1.00000
  O8 O 0.23160 0.09359 0.19284 1.00000
  O9 O 0.77436 0.39798 0.67412 1.00000
  O10 O 0.21580 0.94220 0.79652 1.00000
  O11 O 0.17591 0.66422 0.63400 1.00000
  O12 O 0.74703 0.18469 0.91535 1.00000
  O13 O 0.19940 0.29581 0.44977 1.00000
  O14 O 0.77974 0.83977 0.07245 1.00000
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