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Ba3NaAs2H

Alexandria ALEX

Alex-ID: agm006740940 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ba3NaAs2H
Alex-ID
agm006740940
Elements
4
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
215.26
ų
Cell a
9.5054
Å
Cell b
9.5054
Å
Cell c
9.5054
Å
α angle
151.01
°
β angle
148.77
°
γ angle
43.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3NaAs2H
Ba
3.00 · 42.9%
Na
1.00 · 14.3%
As
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-0.8688
eV/atom
Corrected total energy
-25.7075
eV
Raw total energy
-25.7075
eV

Electronic Structure

Indirect band gap
0.7721
eV
Direct band gap
0.7721
eV
DOS at Fermi level
-0.0236
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D3_148_spg71

Decomposition

Ba5As3H BaNaAs BaH2

Computed at

2024-03-16 09:46:15.400268

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: agm006740940).

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 agm006740940
data_agm006740940
_cell_length_a     9.50541
_cell_length_b     9.50541
_cell_length_c     9.50541
_cell_angle_alpha  151.00947
_cell_angle_beta   148.76925
_cell_angle_gamma  43.13155
_cell_volume       215.25557
_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
  Ba1 Ba 0.50000 0.00000 0.50000 1.00000
  Ba2 Ba 0.82402 0.82402 0.00000 1.00000
  Ba3 Ba 0.17598 0.17598 0.00000 1.00000
  Na1 Na 0.00000 0.50000 0.50000 1.00000
  As1 As 0.36495 0.36495 0.00000 1.00000
  As2 As 0.63505 0.63505 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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