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Na2AlAsCO7

Alexandria ALEX

Alex-ID: agm010905058 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
Na2AlAsCO7
Alex-ID
agm010905058
Elements
5
Sites
24
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
309.99
ų
Cell a
5.3105
Å
Cell b
6.4751
Å
Cell c
9.0243
Å
α angle
90.00
°
β angle
92.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2AlAsCO7
Na
4.00 · 16.7%
Al
2.00 · 8.3%
As
2.00 · 8.3%
C
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-2.2704
eV/atom
Corrected total energy
-164.4190
eV
Raw total energy
-154.5869
eV

Electronic Structure

Indirect band gap
3.6995
eV
Direct band gap
3.6995
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E7_17_spg4

Decomposition

Na3Al(AsO4)2 NaAl(CO3)2

Computed at

2025-02-01 22:11:08

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: agm010905058).

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 agm010905058
data_agm010905058
_cell_length_a     5.31052
_cell_length_b     6.47505
_cell_length_c     9.02425
_cell_angle_alpha  90.00000
_cell_angle_beta   92.57306
_cell_angle_gamma  90.00000
_cell_volume       309.99418
_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 0.78407 0.23099 0.92029 1.00000
  Na2 Na 0.21593 0.73099 0.07971 1.00000
  Na3 Na 0.25560 0.46999 0.73789 1.00000
  Na4 Na 0.74440 0.96999 0.26211 1.00000
  Al1 Al 0.78482 0.75816 0.66404 1.00000
  Al2 Al 0.21518 0.25816 0.33596 1.00000
  As1 As 0.72372 0.25087 0.56696 1.00000
  As2 As 0.27628 0.75087 0.43304 1.00000
  C1 C 0.70113 0.75519 0.92296 1.00000
  C2 C 0.29887 0.25519 0.07704 1.00000
  O1 O 0.34463 0.27490 0.94108 1.00000
  O2 O 0.65537 0.77490 0.05892 1.00000
  O3 O 0.93221 0.75082 0.87425 1.00000
  O4 O 0.06779 0.25082 0.12575 1.00000
  O5 O 0.52620 0.74307 0.81623 1.00000
  O6 O 0.47380 0.24307 0.18377 1.00000
  O7 O 0.78603 0.04885 0.68530 1.00000
  O8 O 0.21397 0.54885 0.31470 1.00000
  O9 O 0.79114 0.45546 0.68390 1.00000
  O10 O 0.20886 0.95546 0.31610 1.00000
  O11 O 0.10421 0.74197 0.58727 1.00000
  O12 O 0.89579 0.24197 0.41273 1.00000
  O13 O 0.40732 0.26295 0.51517 1.00000
  O14 O 0.59268 0.76295 0.48483 1.00000
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