Na2Cu5(Si2O7)2

Alexandria ALEX

Alex-ID: agm005276907 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Na2Cu5(Si2O7)2

Alex-ID

agm005276907

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

352.34

Å³

Cell a

5.1206

Cell b

8.6741

Cell c

9.1014

α angle

117.58

β angle

100.42

γ angle

86.19

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na2Cu5(Si2O7)2

2.00 · 8.0%

5.00 · 20.0%

4.00 · 16.0%

14.00 · 56.0%

Energy & Stability

Energy above hull

0.6265

eV/atom

Formation energy

-1.5694

eV/atom

Corrected total energy

-153.7799

Raw total energy

-143.9478

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0668

DOS at Fermi level

6.3693

Total magnetisation

2.2353

μB

Additional Information

Prototype ID

A2B4C5D14_10_spg2

Decomposition

CuO Na2Si2O5 SiO2

Computed at

2023-05-10 18:17:52.653899

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: agm005276907).

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 agm005276907
data_agm005276907
_cell_length_a     5.12063
_cell_length_b     8.67407
_cell_length_c     9.10144
_cell_angle_alpha  117.58195
_cell_angle_beta   100.41526
_cell_angle_gamma  86.19010
_cell_volume       352.33890
_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 0.45748 0.80434 0.17468 1.00000
  Na2 Na 0.54252 0.19566 0.82532 1.00000
  Cu1 Cu 0.96370 0.47563 0.11965 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  Cu3 Cu 0.03630 0.52437 0.88035 1.00000
  Cu4 Cu 0.54217 0.28260 0.22336 1.00000
  Cu5 Cu 0.45783 0.71740 0.77664 1.00000
  Si1 Si 0.83528 0.72725 0.67757 1.00000
  Si2 Si 0.94477 0.90899 0.55726 1.00000
  Si3 Si 0.05523 0.09101 0.44274 1.00000
  Si4 Si 0.16472 0.27275 0.32243 1.00000
  O1 O 0.54563 0.92417 0.99676 1.00000
  O2 O 0.16782 0.05023 0.27046 1.00000
  O3 O 0.91233 0.31980 0.21389 1.00000
  O4 O 0.08767 0.68020 0.78611 1.00000
  O5 O 0.77718 0.98811 0.43000 1.00000
  O6 O 0.54244 0.49101 0.07068 1.00000
  O7 O 0.83218 0.94977 0.72954 1.00000
  O8 O 0.45437 0.07583 0.00324 1.00000
  O9 O 0.22282 0.01189 0.57000 1.00000
  O10 O 0.05645 0.30228 0.50811 1.00000
  O11 O 0.97775 0.32548 0.88631 1.00000
  O12 O 0.02225 0.67452 0.11369 1.00000
  O13 O 0.94355 0.69772 0.49189 1.00000
  O14 O 0.45756 0.50899 0.92932 1.00000

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