CsNa2As3(HO2)6

Alexandria ALEX

Alex-ID: agm006298445 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

CsNa2As3(HO2)6

Alex-ID

agm006298445

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

670.21

Å³

Cell a

7.9876

Cell b

9.0934

Cell c

10.3208

α angle

114.23

β angle

85.69

γ angle

101.35

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsNa2As3(HO2)6

2.00 · 4.2%

4.00 · 8.3%

6.00 · 12.5%

12.00 · 25.0%

24.00 · 50.0%

Energy & Stability

Energy above hull

0.0299

eV/atom

Formation energy

-1.6986

eV/atom

Corrected total energy

-274.2911

Raw total energy

-257.4361

Electronic Structure

Indirect band gap

3.2556

Direct band gap

3.2973

DOS at Fermi level

0.0000

Total magnetisation

0.3391

μB

Additional Information

Prototype ID

AB2C3D6E12_0_spg2

Decomposition

CsAs(HO2)2 Na3As4H5O14 Na5As3O10 H2O

Computed at

2024-12-19 04:46:59

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: agm006298445).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006298445
data_agm006298445
_cell_length_a     7.98760
_cell_length_b     9.09340
_cell_length_c     10.32081
_cell_angle_alpha  114.23425
_cell_angle_beta   85.68863
_cell_angle_gamma  101.34611
_cell_volume       670.21146
_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
  Cs1 Cs 0.24443 0.84906 0.37752 1.00000
  Cs2 Cs 0.75557 0.15094 0.62248 1.00000
  Na1 Na 0.53524 0.23583 0.29598 1.00000
  Na2 Na 0.46476 0.76417 0.70402 1.00000
  Na3 Na 0.14900 0.54019 0.85701 1.00000
  Na4 Na 0.85100 0.45981 0.14299 1.00000
  As1 As 0.08309 0.14458 0.23875 1.00000
  As2 As 0.91691 0.85542 0.76125 1.00000
  As3 As 0.73173 0.60483 0.88627 1.00000
  As4 As 0.26827 0.39517 0.11373 1.00000
  As5 As 0.24995 0.12547 0.78912 1.00000
  As6 As 0.75005 0.87453 0.21088 1.00000
  H1 H 0.29783 0.89869 0.02148 1.00000
  H2 H 0.70217 0.10131 0.97852 1.00000
  H3 H 0.43774 0.79177 0.98771 1.00000
  H4 H 0.56226 0.20823 0.01229 1.00000
  H5 H 0.50089 0.39169 0.61412 1.00000
  H6 H 0.49911 0.60831 0.38588 1.00000
  H7 H 0.33333 0.26458 0.58402 1.00000
  H8 H 0.66667 0.73542 0.41598 1.00000
  H9 H 0.16586 0.44966 0.54324 1.00000
  H10 H 0.83414 0.55034 0.45676 1.00000
  H11 H 0.11154 0.62242 0.60821 1.00000
  H12 H 0.88846 0.37758 0.39179 1.00000
  O1 O 0.73919 0.93591 0.79787 1.00000
  O2 O 0.26081 0.06409 0.20213 1.00000
  O3 O 0.97730 0.75426 0.59320 1.00000
  O4 O 0.02270 0.24574 0.40680 1.00000
  O5 O 0.07642 0.27368 0.14598 1.00000
  O6 O 0.92358 0.72632 0.85402 1.00000
  O7 O 0.08966 0.01169 0.86089 1.00000
  O8 O 0.91034 0.98831 0.13911 1.00000
  O9 O 0.35984 0.25734 0.95584 1.00000
  O10 O 0.64016 0.74266 0.04416 1.00000
  O11 O 0.81262 0.46516 0.91584 1.00000
  O12 O 0.18738 0.53484 0.08416 1.00000
  O13 O 0.58500 0.55784 0.76140 1.00000
  O14 O 0.41500 0.44216 0.23860 1.00000
  O15 O 0.16371 0.23528 0.72378 1.00000
  O16 O 0.83629 0.76472 0.27622 1.00000
  O17 O 0.61203 0.99213 0.30814 1.00000
  O18 O 0.38797 0.00787 0.69186 1.00000
  O19 O 0.33965 0.80548 0.94465 1.00000
  O20 O 0.66035 0.19452 0.05535 1.00000
  O21 O 0.56052 0.70797 0.46314 1.00000
  O22 O 0.43948 0.29203 0.53686 1.00000
  O23 O 0.19049 0.55839 0.62270 1.00000
  O24 O 0.80951 0.44161 0.37730 1.00000

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