NaSr3CdFe(Si2O7)2

Alexandria ALEX

Alex-ID: agm010380583 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

NaSr3CdFe(Si2O7)2

Alex-ID

agm010380583

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

353.42

Å³

Cell a

5.2920

Cell b

8.1282

Cell c

8.2230

α angle

90.18

β angle

91.76

γ angle

91.45

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaSr3CdFe(Si2O7)2

1.00 · 4.2%

3.00 · 12.5%

1.00 · 4.2%

4.00 · 16.7%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.0116

eV/atom

Formation energy

-3.0037

eV/atom

Corrected total energy

-178.9699

Raw total energy

-166.4049

Electronic Structure

Indirect band gap

2.8431

Direct band gap

2.8431

DOS at Fermi level

0.0000

Total magnetisation

4.8107

μB

Additional Information

Prototype ID

ABCD3E4F14_3_spg1

Decomposition

Na4Cd2Si3O10 NaFe(SiO3)2 Cd(FeO2)2 SrSiO3 Na2Cd3Si3O10

Computed at

2025-02-02 14:39:36

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: agm010380583).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010380583
data_agm010380583
_cell_length_a     5.29197
_cell_length_b     8.12822
_cell_length_c     8.22297
_cell_angle_alpha  90.18463
_cell_angle_beta   91.76270
_cell_angle_gamma  91.44892
_cell_volume       353.42248
_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 0.47041 0.18437 0.69487 1.00000
  Sr1 Sr 0.50013 0.66135 0.83090 1.00000
  Sr2 Sr 0.51326 0.84051 0.34783 1.00000
  Sr3 Sr 0.49826 0.33197 0.16480 1.00000
  Cd1 Cd 0.99266 0.49842 0.50717 1.00000
  Fe1 Fe 0.00446 0.99651 0.99934 1.00000
  Si1 Si 0.94017 0.35712 0.86924 1.00000
  Si2 Si 0.06532 0.86967 0.63794 1.00000
  Si3 Si 0.94510 0.64131 0.13389 1.00000
  Si4 Si 0.05680 0.13149 0.35309 1.00000
  O1 O 0.24510 0.36463 0.87077 1.00000
  O2 O 0.76403 0.83900 0.63558 1.00000
  O3 O 0.24881 0.65247 0.14089 1.00000
  O4 O 0.75430 0.12215 0.32806 1.00000
  O5 O 0.77635 0.40537 0.70549 1.00000
  O6 O 0.19287 0.92824 0.81798 1.00000
  O7 O 0.78630 0.59700 0.29652 1.00000
  O8 O 0.20327 0.05602 0.19034 1.00000
  O9 O 0.19640 0.31007 0.38354 1.00000
  O10 O 0.80544 0.80938 0.05950 1.00000
  O11 O 0.23154 0.71084 0.58350 1.00000
  O12 O 0.81346 0.18134 0.93673 1.00000
  O13 O 0.16241 0.01559 0.50834 1.00000
  O14 O 0.83317 0.49516 0.00365 1.00000

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