NaCa3CrFe(Si2O7)2

Alexandria ALEX

Alex-ID: agm010371561 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

NaCa3CrFe(Si2O7)2

Alex-ID

agm010371561

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

324.13

Å³

Cell a

5.1600

Cell b

7.6861

Cell c

8.2061

α angle

86.87

β angle

86.00

γ angle

88.79

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaCa3CrFe(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

0.0526

eV/atom

Formation energy

-3.0461

eV/atom

Corrected total energy

-189.6245

Raw total energy

-175.0465

Electronic Structure

Indirect band gap

1.8709

Direct band gap

1.8729

DOS at Fermi level

0.0000

Total magnetisation

7.0000

μB

Additional Information

Prototype ID

ABCD3E4F14_3_spg1

Decomposition

CaFeSiO4 CaSiO3 Na2Si2O5 Cr2FeO4

Computed at

2024-05-15 03:07:41.143217

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: agm010371561).

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 agm010371561
data_agm010371561
_cell_length_a     5.16002
_cell_length_b     7.68614
_cell_length_c     8.20614
_cell_angle_alpha  86.86874
_cell_angle_beta   85.99823
_cell_angle_gamma  88.79457
_cell_volume       324.13376
_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 0.54030 0.86761 0.28844 1.00000
  Ca1 Ca 0.51890 0.35268 0.20539 1.00000
  Ca2 Ca 0.48761 0.15001 0.64322 1.00000
  Ca3 Ca 0.48264 0.66402 0.82048 1.00000
  Cr1 Cr 0.05984 0.05212 0.98548 1.00000
  Fe1 Fe 0.96439 0.49399 0.50117 1.00000
  Si1 Si 0.98357 0.64437 0.11790 1.00000
  Si2 Si 0.06141 0.13755 0.36935 1.00000
  Si3 Si 0.89095 0.35823 0.86572 1.00000
  Si4 Si 0.04648 0.84871 0.64489 1.00000
  O1 O 0.29520 0.60935 0.09767 1.00000
  O2 O 0.74900 0.15859 0.38516 1.00000
  O3 O 0.18520 0.27787 0.84687 1.00000
  O4 O 0.73531 0.87188 0.66976 1.00000
  O5 O 0.82764 0.56159 0.28517 1.00000
  O6 O 0.20127 0.12529 0.18397 1.00000
  O7 O 0.73223 0.40179 0.70201 1.00000
  O8 O 0.20332 0.92726 0.79433 1.00000
  O9 O 0.16505 0.65124 0.63116 1.00000
  O10 O 0.74381 0.20099 0.98217 1.00000
  O11 O 0.22020 0.29710 0.44321 1.00000
  O12 O 0.89051 0.84759 0.09341 1.00000
  O13 O 0.16792 0.96046 0.47569 1.00000
  O14 O 0.84725 0.53969 0.96735 1.00000

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