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NaY(CO3)2

Alexandria ALEX

Alex-ID: agm004944484 · Space group: C2/c (#15)

Basic Information

Formula
NaY(CO3)2
Alex-ID
agm004944484
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
254.91
ų
Cell a
6.3075
Å
Cell b
6.3075
Å
Cell c
6.9807
Å
α angle
100.06
°
β angle
100.06
°
γ angle
106.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaY(CO3)2
Na
2.00 · 10.0%
Y
2.00 · 10.0%
C
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-2.5286
eV/atom
Corrected total energy
-162.5297
eV
Raw total energy
-154.1023
eV

Electronic Structure

Indirect band gap
4.0392
eV
Direct band gap
4.0392
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_484_spg15

Decomposition

NaY(CO3)2

Computed at

2022-07-21 20:52:55.816332

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: agm004944484).

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 agm004944484
data_agm004944484
_cell_length_a     6.30755
_cell_length_b     6.30755
_cell_length_c     6.98070
_cell_angle_alpha  100.06300
_cell_angle_beta   100.06300
_cell_angle_gamma  106.35453
_cell_volume       254.91386
_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 0.09929 0.90071 0.25000 1.00000
  Na2 Na 0.90071 0.09929 0.75000 1.00000
  Y1 Y 0.57962 0.42038 0.25000 1.00000
  Y2 Y 0.42038 0.57962 0.75000 1.00000
  C1 C 0.41435 0.12467 0.75746 1.00000
  C2 C 0.87533 0.58565 0.74254 1.00000
  C3 C 0.58565 0.87533 0.24254 1.00000
  C4 C 0.12467 0.41435 0.25746 1.00000
  O1 O 0.94858 0.47891 0.24315 1.00000
  O2 O 0.52109 0.05142 0.25685 1.00000
  O3 O 0.05142 0.52109 0.75685 1.00000
  O4 O 0.47891 0.94858 0.74315 1.00000
  O5 O 0.14586 0.25243 0.12921 1.00000
  O6 O 0.74757 0.85414 0.37079 1.00000
  O7 O 0.85414 0.74757 0.87079 1.00000
  O8 O 0.25243 0.14586 0.62921 1.00000
  O9 O 0.30379 0.52531 0.40700 1.00000
  O10 O 0.47469 0.69621 0.09300 1.00000
  O11 O 0.69621 0.47469 0.59300 1.00000
  O12 O 0.52531 0.30379 0.90700 1.00000
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