NaMgAs(H6O5)2

Alexandria ALEX

Alex-ID: agm006333564 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula

NaMgAs(H6O5)2

Alex-ID

agm006333564

Elements

Sites

Space group

Pmn2_1 (#31)

Crystal system

orthorhombic

Volume

482.99

Å³

Cell a

6.1609

Cell b

7.1265

Cell c

11.0006

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaMgAs(H6O5)2

2.00 · 4.0%

24.00 · 48.0%

20.00 · 40.0%

Energy & Stability

Energy above hull

0.0125

eV/atom

Formation energy

-1.6334

eV/atom

Corrected total energy

-273.7152

Raw total energy

-259.6694

Electronic Structure

Indirect band gap

4.1571

Direct band gap

4.1907

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABCD10E12_0_spg31

Decomposition

Mg2AsHO5 Na4As2O7 H2O

Computed at

2024-12-18 21:29:15

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: agm006333564).

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 agm006333564
data_agm006333564
_cell_length_a     6.16087
_cell_length_b     7.12653
_cell_length_c     11.00064
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       482.99014
_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 0.88900 0.00000 0.97921 1.00000
  Na2 Na 0.11100 0.50000 0.47921 1.00000
  Mg1 Mg 0.84634 0.00000 0.65111 1.00000
  Mg2 Mg 0.15366 0.50000 0.15111 1.00000
  As1 As 0.54142 0.00000 0.26052 1.00000
  As2 As 0.45858 0.50000 0.76052 1.00000
  H1 H 0.20180 0.00000 0.47935 1.00000
  H2 H 0.29626 0.00000 0.61315 1.00000
  H3 H 0.45691 0.11437 0.75980 1.00000
  H4 H 0.72533 0.21208 0.45323 1.00000
  H5 H 0.34717 0.17291 0.06890 1.00000
  H6 H 0.15908 0.18891 0.29835 1.00000
  H7 H 0.91581 0.26276 0.28972 1.00000
  H8 H 0.08419 0.23724 0.78972 1.00000
  H9 H 0.84092 0.31109 0.79835 1.00000
  H10 H 0.65283 0.32709 0.56890 1.00000
  H11 H 0.27467 0.28792 0.95323 1.00000
  H12 H 0.54309 0.38563 0.25980 1.00000
  H13 H 0.70374 0.50000 0.11315 1.00000
  H14 H 0.79820 0.50000 0.97935 1.00000
  H15 H 0.54309 0.61437 0.25980 1.00000
  H16 H 0.27467 0.71208 0.95323 1.00000
  H17 H 0.65283 0.67291 0.56890 1.00000
  H18 H 0.84092 0.68891 0.79835 1.00000
  H19 H 0.08419 0.76276 0.78972 1.00000
  H20 H 0.91581 0.73724 0.28972 1.00000
  H21 H 0.15908 0.81109 0.29835 1.00000
  H22 H 0.34717 0.82709 0.06890 1.00000
  H23 H 0.72533 0.78792 0.45323 1.00000
  H24 H 0.45691 0.88563 0.75980 1.00000
  O1 O 0.53518 0.00000 0.10427 1.00000
  O2 O 0.28288 0.00000 0.32143 1.00000
  O3 O 0.51754 0.00000 0.71683 1.00000
  O4 O 0.15815 0.00000 0.56640 1.00000
  O5 O 0.66773 0.20071 0.31194 1.00000
  O6 O 0.92944 0.19098 0.79042 1.00000
  O7 O 0.76717 0.23613 0.54094 1.00000
  O8 O 0.23283 0.26387 0.04094 1.00000
  O9 O 0.07056 0.30902 0.29042 1.00000
  O10 O 0.33227 0.29929 0.81194 1.00000
  O11 O 0.46482 0.50000 0.60427 1.00000
  O12 O 0.71712 0.50000 0.82143 1.00000
  O13 O 0.84185 0.50000 0.06640 1.00000
  O14 O 0.48246 0.50000 0.21683 1.00000
  O15 O 0.33227 0.70071 0.81194 1.00000
  O16 O 0.07056 0.69098 0.29042 1.00000
  O17 O 0.23283 0.73613 0.04094 1.00000
  O18 O 0.76717 0.76387 0.54094 1.00000
  O19 O 0.92944 0.80902 0.79042 1.00000
  O20 O 0.66773 0.79929 0.31194 1.00000

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