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Na2CaAgH5

Alexandria ALEX

Alex-ID: agm097992033 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Na2CaAgH5
Alex-ID
agm097992033
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
244.71
ų
Cell a
6.9546
Å
Cell b
6.9546
Å
Cell c
10.8258
Å
α angle
90.00
°
β angle
90.00
°
γ angle
152.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CaAgH5
Na
4.00 · 22.2%
Ca
2.00 · 11.1%
Ag
2.00 · 11.1%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0893
eV/atom
Formation energy
-0.2556
eV/atom
Corrected total energy
-51.9804
eV
Raw total energy
-51.9804
eV

Electronic Structure

Indirect band gap
1.9048
eV
Direct band gap
2.3384
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_337_spg36

Decomposition

CaH10 CaH2 Ag NaH

Computed at

2025-04-28 17:06:13

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: agm097992033).

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 agm097992033
data_agm097992033
_cell_length_a     6.95458
_cell_length_b     6.95458
_cell_length_c     10.82576
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  152.13750
_cell_volume       244.70555
_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 0.88057 0.11943 0.80621 1.00000
  Na2 Na 0.11943 0.88057 0.30621 1.00000
  Na3 Na 0.88168 0.11832 0.23478 1.00000
  Na4 Na 0.11832 0.88168 0.73478 1.00000
  Ca1 Ca 0.79307 0.20693 0.51102 1.00000
  Ca2 Ca 0.20693 0.79307 0.01102 1.00000
  Ag1 Ag 0.48756 0.51244 0.02584 1.00000
  Ag2 Ag 0.51244 0.48756 0.52584 1.00000
  H1 H 0.95932 0.04068 0.45507 1.00000
  H2 H 0.04068 0.95932 0.95507 1.00000
  H3 H 0.70829 0.29171 0.86672 1.00000
  H4 H 0.29171 0.70829 0.36672 1.00000
  H5 H 0.72756 0.27244 0.14730 1.00000
  H6 H 0.27244 0.72756 0.64730 1.00000
  H7 H 0.63458 0.36542 0.45297 1.00000
  H8 H 0.36542 0.63458 0.95297 1.00000
  H9 H 0.49384 0.50616 0.69099 1.00000
  H10 H 0.50616 0.49384 0.19099 1.00000
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