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NaMg2As2(H2O5)2

Alexandria ALEX

Alex-ID: agm007377472 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
NaMg2As2(H2O5)2
Alex-ID
agm007377472
Elements
5
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
215.78
ų
Cell a
5.5030
Å
Cell b
5.6182
Å
Cell c
7.7977
Å
α angle
104.30
°
β angle
104.36
°
γ angle
102.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMg2As2(H2O5)2
Na
1.00 · 5.3%
Mg
2.00 · 10.5%
As
2.00 · 10.5%
H
4.00 · 21.1%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.0900
eV/atom
Formation energy
-1.8935
eV/atom
Corrected total energy
-112.3255
eV
Raw total energy
-105.3026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0765
eV
DOS at Fermi level
5.9692
Total magnetisation
1.0643
μB

Additional Information

Prototype ID

AB2C2D4E10_15_spg1

Decomposition

NaO4 NaMg3As3(HO6)2 Mg2AsHO5 Na4As2O7 H2O

Computed at

2024-04-07 06:31:28

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: agm007377472).

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 agm007377472
data_agm007377472
_cell_length_a     5.50300
_cell_length_b     5.61820
_cell_length_c     7.79765
_cell_angle_alpha  104.29549
_cell_angle_beta   104.35887
_cell_angle_gamma  102.81524
_cell_volume       215.78482
_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 0.66917 0.95674 0.11090 1.00000
  Mg1 Mg 0.51112 0.00285 0.50927 1.00000
  Mg2 Mg 0.98831 0.49394 0.99094 1.00000
  As1 As 0.42013 0.54993 0.73445 1.00000
  As2 As 0.55902 0.44769 0.25839 1.00000
  H1 H 0.03279 0.13551 0.70511 1.00000
  H2 H 0.85840 0.96017 0.79157 1.00000
  H3 H 0.99985 0.85700 0.31640 1.00000
  H4 H 0.15726 0.04109 0.22179 1.00000
  O1 O 0.28049 0.65273 0.90307 1.00000
  O2 O 0.33092 0.68799 0.56607 1.00000
  O3 O 0.69261 0.35091 0.08403 1.00000
  O4 O 0.65358 0.28682 0.40934 1.00000
  O5 O 0.31584 0.22015 0.64728 1.00000
  O6 O 0.75539 0.68242 0.85185 1.00000
  O7 O 0.68164 0.77716 0.34889 1.00000
  O8 O 0.22070 0.32911 0.15608 1.00000
  O9 O 0.13547 0.87472 0.25119 1.00000
  O10 O 0.87482 0.11807 0.75053 1.00000
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