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NaCaFeCo(SiO3)4

Alexandria ALEX

Alex-ID: agm010487243 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
NaCaFeCo(SiO3)4
Alex-ID
agm010487243
Elements
6
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
226.67
ų
Cell a
6.6738
Å
Cell b
6.6738
Å
Cell c
5.3404
Å
α angle
77.63
°
β angle
77.63
°
γ angle
84.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCaFeCo(SiO3)4
Na
1.00 · 5.0%
Ca
1.00 · 5.0%
Fe
1.00 · 5.0%
Co
1.00 · 5.0%
Si
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-2.8628
eV/atom
Corrected total energy
-157.3543
eV
Raw total energy
-144.3198
eV

Electronic Structure

Indirect band gap
1.6804
eV
Direct band gap
1.6859
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCDE4F12_1_spg5

Decomposition

CaCoSiO4 NaFe(SiO3)2 SiO2

Computed at

2024-04-08 06:30:02

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: agm010487243).

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 agm010487243
data_agm010487243
_cell_length_a     6.67378
_cell_length_b     6.67378
_cell_length_c     5.34039
_cell_angle_alpha  77.63319
_cell_angle_beta   77.63319
_cell_angle_gamma  84.68471
_cell_volume       226.67463
_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
  Na1 Na 0.70628 0.29372 0.50000 1.00000
  Ca1 Ca 0.30179 0.69821 0.00000 1.00000
  Fe1 Fe 0.09030 0.90970 0.50000 1.00000
  Co1 Co 0.89560 0.10440 0.00000 1.00000
  Si1 Si 0.19808 0.37936 0.51929 1.00000
  Si2 Si 0.62064 0.80192 0.48071 1.00000
  Si3 Si 0.80260 0.61954 0.98302 1.00000
  Si4 Si 0.38046 0.19740 0.01698 1.00000
  O1 O 0.33119 0.36801 0.75226 1.00000
  O2 O 0.63199 0.66881 0.24774 1.00000
  O3 O 0.65644 0.63972 0.75822 1.00000
  O4 O 0.36028 0.34356 0.24178 1.00000
  O5 O 0.11414 0.61617 0.43545 1.00000
  O6 O 0.38383 0.88586 0.56455 1.00000
  O7 O 0.89726 0.39304 0.06188 1.00000
  O8 O 0.60696 0.10274 0.93812 1.00000
  O9 O 0.03958 0.19370 0.60431 1.00000
  O10 O 0.80630 0.96042 0.39569 1.00000
  O11 O 0.97344 0.79717 0.88286 1.00000
  O12 O 0.20283 0.02656 0.11714 1.00000
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