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Na2ScCo(As2O7)2

Alexandria ALEX

Alex-ID: agm011229533 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Na2ScCo(As2O7)2
Alex-ID
agm011229533
Elements
5
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
294.73
ų
Cell a
6.7491
Å
Cell b
6.8083
Å
Cell c
7.0782
Å
α angle
67.20
°
β angle
83.09
°
γ angle
79.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2ScCo(As2O7)2
Na
2.00 · 9.1%
Sc
1.00 · 4.5%
Co
1.00 · 4.5%
As
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-1.9903
eV/atom
Corrected total energy
-147.8933
eV
Raw total energy
-136.1872
eV

Electronic Structure

Indirect band gap
1.0334
eV
Direct band gap
1.0446
eV
DOS at Fermi level
-0.0538
Total magnetisation
4.1290
μB

Additional Information

Prototype ID

ABC2D4E14_3_spg1

Decomposition

NaAsO3 Co(AsO3)2 Na3Sc2(AsO4)3 NaScAs2O7 NaO4

Computed at

2025-02-02 14:27:49

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: agm011229533).

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 agm011229533
data_agm011229533
_cell_length_a     6.74906
_cell_length_b     6.80829
_cell_length_c     7.07817
_cell_angle_alpha  67.20408
_cell_angle_beta   83.09346
_cell_angle_gamma  79.94035
_cell_volume       294.72951
_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 0.28257 0.16842 0.46281 1.00000
  Na2 Na 0.42977 0.60706 0.97305 1.00000
  Sc1 Sc 0.00107 0.98222 0.00564 1.00000
  Co1 Co 0.71419 0.79279 0.44424 1.00000
  As1 As 0.24028 0.67476 0.44899 1.00000
  As2 As 0.95602 0.53973 0.87055 1.00000
  As3 As 0.47792 0.09820 0.00287 1.00000
  As4 As 0.74932 0.24383 0.56157 1.00000
  O1 O 0.55866 0.27014 0.75131 1.00000
  O2 O 0.34928 0.51302 0.32992 1.00000
  O3 O 0.74097 0.67912 0.74447 1.00000
  O4 O 0.31626 0.95379 0.95954 1.00000
  O5 O 0.66746 0.10174 0.44049 1.00000
  O6 O 0.69101 0.92894 0.11778 1.00000
  O7 O 0.04642 0.67914 0.98549 1.00000
  O8 O 0.96575 0.11479 0.68325 1.00000
  O9 O 0.15055 0.49544 0.69186 1.00000
  O10 O 0.02275 0.84453 0.34122 1.00000
  O11 O 0.36111 0.26514 0.11212 1.00000
  O12 O 0.76840 0.51143 0.41768 1.00000
  O13 O 0.40341 0.81348 0.49997 1.00000
  O14 O 0.91895 0.28550 0.02207 1.00000
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