Navigation

HEAS Data Platform · Materials Science Database

Na(Ca4H3)2

Alexandria ALEX

Alex-ID: agm072851872 · Space group: R-3 (#148)

Basic Information

Formula
Na(Ca4H3)2
Alex-ID
agm072851872
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
340.98
ų
Cell a
7.0206
Å
Cell b
7.0206
Å
Cell c
7.0206
Å
α angle
95.47
°
β angle
95.47
°
γ angle
95.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Ca4H3)2
Na
1.00 · 6.7%
Ca
8.00 · 53.3%
H
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
-0.2869
eV/atom
Corrected total energy
-41.0774
eV
Raw total energy
-41.0774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9859
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

CaH2 Na Ca

Computed at

2024-10-06 09:14:07.951492

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: agm072851872).

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 agm072851872
data_agm072851872
_cell_length_a     7.02059
_cell_length_b     7.02059
_cell_length_c     7.02059
_cell_angle_alpha  95.47140
_cell_angle_beta   95.47141
_cell_angle_gamma  95.47140
_cell_volume       340.98039
_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 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.31272 0.31272 0.31272 1.00000
  Ca2 Ca 0.68728 0.68728 0.68728 1.00000
  Ca3 Ca 0.10720 0.41798 0.75248 1.00000
  Ca4 Ca 0.75248 0.10720 0.41798 1.00000
  Ca5 Ca 0.41798 0.75248 0.10720 1.00000
  Ca6 Ca 0.89280 0.58202 0.24752 1.00000
  Ca7 Ca 0.24752 0.89280 0.58202 1.00000
  Ca8 Ca 0.58202 0.24752 0.89280 1.00000
  H1 H 0.62508 0.34675 0.23742 1.00000
  H2 H 0.23742 0.62508 0.34675 1.00000
  H3 H 0.34675 0.23742 0.62508 1.00000
  H4 H 0.37492 0.65325 0.76258 1.00000
  H5 H 0.76258 0.37492 0.65325 1.00000
  H6 H 0.65325 0.76258 0.37492 1.00000
Get direct link