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NaInAsHO5

Alexandria ALEX

Alex-ID: agm006342298 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
NaInAsHO5
Alex-ID
agm006342298
Elements
5
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
230.41
ų
Cell a
5.6593
Å
Cell b
5.9355
Å
Cell c
7.8508
Å
α angle
104.76
°
β angle
107.06
°
γ angle
103.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaInAsHO5
Na
2.00 · 11.1%
In
2.00 · 11.1%
As
2.00 · 11.1%
H
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8869
eV/atom
Corrected total energy
-107.5026
eV
Raw total energy
-100.4797
eV

Electronic Structure

Indirect band gap
2.5185
eV
Direct band gap
2.5253
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE5_0_spg2

Decomposition

NaInAsHO5

Computed at

2024-10-23 06:40:12.253251

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: agm006342298).

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 agm006342298
data_agm006342298
_cell_length_a     5.65932
_cell_length_b     5.93546
_cell_length_c     7.85083
_cell_angle_alpha  104.75579
_cell_angle_beta   107.06090
_cell_angle_gamma  103.14352
_cell_volume       230.40884
_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 0.68424 0.36466 0.81512 1.00000
  Na2 Na 0.31576 0.63534 0.18488 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  As1 As 0.68648 0.33178 0.23379 1.00000
  As2 As 0.31352 0.66822 0.76621 1.00000
  H1 H 0.33841 0.05584 0.33297 1.00000
  H2 H 0.66159 0.94416 0.66703 1.00000
  O1 O 0.85065 0.04263 0.72450 1.00000
  O2 O 0.67843 0.12889 0.35744 1.00000
  O3 O 0.27314 0.37790 0.62469 1.00000
  O4 O 0.38428 0.24799 0.05473 1.00000
  O5 O 0.91275 0.33341 0.12651 1.00000
  O6 O 0.08725 0.66659 0.87349 1.00000
  O7 O 0.61572 0.75201 0.94527 1.00000
  O8 O 0.72686 0.62210 0.37531 1.00000
  O9 O 0.32157 0.87111 0.64256 1.00000
  O10 O 0.14935 0.95737 0.27550 1.00000
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