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Na2ScAs2HO8

Alexandria ALEX

Alex-ID: agm006324554 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
Na2ScAs2HO8
Alex-ID
agm006324554
Elements
5
Sites
28
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
376.89
ų
Cell a
8.8288
Å
Cell b
5.3658
Å
Cell c
8.2403
Å
α angle
74.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2ScAs2HO8
Na
4.00 · 14.3%
Sc
2.00 · 7.1%
As
4.00 · 14.3%
H
2.00 · 7.1%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-2.2438
eV/atom
Corrected total energy
-185.1734
eV
Raw total energy
-173.9367
eV

Electronic Structure

Indirect band gap
3.7098
eV
Direct band gap
3.7098
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D2E8_2_spg4

Decomposition

Na3As4H5O14 Na5As3O10 Na3Sc2(AsO4)3 H2O

Computed at

2024-10-26 23:33:00.321795

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: agm006324554).

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 agm006324554
data_agm006324554
_cell_length_a     8.82879
_cell_length_b     5.36580
_cell_length_c     8.24030
_cell_angle_alpha  74.89835
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       376.89123
_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 0.64902 0.37073 0.09706 1.00000
  Na2 Na 0.84512 0.85763 0.59927 1.00000
  Na3 Na 0.34512 0.14237 0.40073 1.00000
  Na4 Na 0.14902 0.62927 0.90294 1.00000
  Sc1 Sc 0.49688 0.74726 0.74303 1.00000
  Sc2 Sc 0.99688 0.25274 0.25697 1.00000
  As1 As 0.85056 0.87998 0.98664 1.00000
  As2 As 0.64083 0.37994 0.47817 1.00000
  As3 As 0.14083 0.62006 0.52183 1.00000
  As4 As 0.35056 0.12002 0.01336 1.00000
  H1 H 0.98888 0.20657 0.76929 1.00000
  H2 H 0.48888 0.79343 0.23071 1.00000
  O1 O 0.83860 0.08432 0.11214 1.00000
  O2 O 0.65598 0.57024 0.61512 1.00000
  O3 O 0.15598 0.42976 0.38488 1.00000
  O4 O 0.33860 0.91568 0.88786 1.00000
  O5 O 0.96512 0.00858 0.80842 1.00000
  O6 O 0.53276 0.51261 0.30535 1.00000
  O7 O 0.03276 0.48739 0.69465 1.00000
  O8 O 0.46512 0.99142 0.19158 1.00000
  O9 O 0.68233 0.79763 0.91145 1.00000
  O10 O 0.81520 0.29276 0.41411 1.00000
  O11 O 0.31520 0.70724 0.58589 1.00000
  O12 O 0.18233 0.20237 0.08855 1.00000
  O13 O 0.94339 0.60146 0.08258 1.00000
  O14 O 0.55433 0.09434 0.58183 1.00000
  O15 O 0.05433 0.90566 0.41817 1.00000
  O16 O 0.44339 0.39854 0.91742 1.00000
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