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Na2Ca4As3H2

Alexandria ALEX

Alex-ID: agm006272385 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Na2Ca4As3H2
Alex-ID
agm006272385
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
261.81
ų
Cell a
11.8049
Å
Cell b
11.8049
Å
Cell c
11.8049
Å
α angle
156.48
°
β angle
156.48
°
γ angle
33.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ca4As3H2
Na
2.00 · 18.2%
Ca
4.00 · 36.4%
As
3.00 · 27.3%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1050
eV/atom
Formation energy
-0.7456
eV/atom
Corrected total energy
-39.2762
eV
Raw total energy
-39.2762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.3721
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B2C3D4_37_spg139

Decomposition

NaCa3As2H Na2AsH CaH2 CaAs

Computed at

2024-02-20 01:26:41

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: agm006272385).

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 agm006272385
data_agm006272385
_cell_length_a     11.80489
_cell_length_b     11.80489
_cell_length_c     11.80489
_cell_angle_alpha  156.47683
_cell_angle_beta   156.47683
_cell_angle_gamma  33.50917
_cell_volume       261.80887
_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 0.29194 0.29194 0.00000 1.00000
  Na2 Na 0.70806 0.70806 0.00000 1.00000
  Ca1 Ca 0.41421 0.91421 0.50000 1.00000
  Ca2 Ca 0.91421 0.41421 0.50000 1.00000
  Ca3 Ca 0.08579 0.58579 0.50000 1.00000
  Ca4 Ca 0.58579 0.08579 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.16211 0.16211 0.00000 1.00000
  As3 As 0.83789 0.83789 0.00000 1.00000
  H1 H 0.41006 0.41006 0.00000 1.00000
  H2 H 0.58994 0.58994 0.00000 1.00000
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