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Na2CaH7

Alexandria ALEX

Alex-ID: agm097685671 · Space group: Cm (#8)

Basic Information

Formula
Na2CaH7
Alex-ID
agm097685671
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
131.80
ų
Cell a
3.4147
Å
Cell b
3.4593
Å
Cell c
11.6415
Å
α angle
98.15
°
β angle
75.66
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CaH7
Na
2.00 · 20.0%
Ca
1.00 · 10.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.1432
eV/atom
Formation energy
-0.1838
eV/atom
Corrected total energy
-29.1561
eV
Raw total energy
-29.1561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_758_spg6

Decomposition

CaH10 CaH2 NaH

Computed at

2025-04-29 08:58:09

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: agm097685671).

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 agm097685671
data_agm097685671
_cell_length_a     3.41471
_cell_length_b     3.45932
_cell_length_c     11.64149
_cell_angle_alpha  98.15120
_cell_angle_beta   75.66465
_cell_angle_gamma  89.99353
_cell_volume       131.79928
_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 0.64637 0.93645 0.27595 1.00000
  Na2 Na 0.05040 0.69349 0.77170 1.00000
  Ca1 Ca 0.34392 0.31332 0.01866 1.00000
  H1 H 0.52287 0.21199 0.80693 1.00000
  H2 H 0.72511 0.37952 0.15691 1.00000
  H3 H 0.33949 0.08295 0.58120 1.00000
  H4 H 0.32366 0.50252 0.41360 1.00000
  H5 H 0.87813 0.79445 0.97914 1.00000
  H6 H 0.12250 0.07819 0.57266 1.00000
  H7 H 0.54756 0.50712 0.42325 1.00000
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