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NaSc2(As2O7)2

Alexandria ALEX

Alex-ID: agm020062452 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
NaSc2(As2O7)2
Alex-ID
agm020062452
Elements
4
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
331.53
ų
Cell a
5.2896
Å
Cell b
7.4447
Å
Cell c
8.7646
Å
α angle
91.09
°
β angle
92.99
°
γ angle
105.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSc2(As2O7)2
Na
1.00 · 4.8%
Sc
2.00 · 9.5%
As
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-2.2352
eV/atom
Corrected total energy
-148.9334
eV
Raw total energy
-139.1014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0346
eV
DOS at Fermi level
7.7625
Total magnetisation
1.1371
μB

Additional Information

Prototype ID

AB2C4D14_27_spg1

Decomposition

NaScAs2O7 NaO8 Sc2As4O13

Computed at

2024-09-22 06:57:05.716914

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: agm020062452).

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 agm020062452
data_agm020062452
_cell_length_a     5.28957
_cell_length_b     7.44473
_cell_length_c     8.76457
_cell_angle_alpha  91.09347
_cell_angle_beta   92.99333
_cell_angle_gamma  105.75498
_cell_volume       331.52532
_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 0.83455 0.00608 0.95737 1.00000
  Sc1 Sc 0.49971 0.49242 0.00316 1.00000
  Sc2 Sc 0.00976 0.00030 0.50338 1.00000
  As1 As 0.01593 0.63778 0.76418 1.00000
  As2 As 0.98537 0.36224 0.24265 1.00000
  As3 As 0.62053 0.24534 0.69077 1.00000
  As4 As 0.39847 0.75546 0.30972 1.00000
  O1 O 0.26382 0.54797 0.82475 1.00000
  O2 O 0.73056 0.44818 0.18865 1.00000
  O3 O 0.80782 0.46874 0.63235 1.00000
  O4 O 0.21068 0.53056 0.36623 1.00000
  O5 O 0.80575 0.09024 0.68255 1.00000
  O6 O 0.21316 0.90758 0.32983 1.00000
  O7 O 0.83287 0.68066 0.90936 1.00000
  O8 O 0.14541 0.31562 0.08713 1.00000
  O9 O 0.35664 0.20281 0.56560 1.00000
  O10 O 0.65979 0.79737 0.43835 1.00000
  O11 O 0.12741 0.83184 0.66483 1.00000
  O12 O 0.88446 0.16960 0.34545 1.00000
  O13 O 0.56319 0.26338 0.87997 1.00000
  O14 O 0.47042 0.73894 0.12353 1.00000
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