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Sc2AgH7

Alexandria ALEX

Alex-ID: agm006200310 · Space group: P1 (#1)

Basic Information

Formula
Sc2AgH7
Alex-ID
agm006200310
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
83.71
ų
Cell a
5.7532
Å
Cell b
5.8058
Å
Cell c
5.8867
Å
α angle
137.15
°
β angle
39.21
°
γ angle
120.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2AgH7
Sc
2.00 · 20.0%
H
7.00 · 70.0%
Ag
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1849
eV/atom
Formation energy
-0.3143
eV/atom
Corrected total energy
-41.3350
eV
Raw total energy
-41.3350
eV

Electronic Structure

Indirect band gap
0.4970
eV
Direct band gap
0.6434
eV
DOS at Fermi level
0.0172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_355_spg2

Decomposition

ScH3 H2 Ag

Computed at

2023-12-04 22:26:06

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: agm006200310).

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 agm006200310
data_agm006200310
_cell_length_a     5.75320
_cell_length_b     5.80579
_cell_length_c     5.88667
_cell_angle_alpha  137.15059
_cell_angle_beta   39.20784
_cell_angle_gamma  120.55424
_cell_volume       83.70936
_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
  Sc1 Sc 0.31336 0.07282 0.93585 1.00000
  Sc2 Sc 0.60793 0.76264 0.00783 1.00000
  H1 H 0.55139 0.68692 0.66968 1.00000
  H2 H 0.10291 0.99238 0.72906 1.00000
  H3 H 0.15310 0.52128 0.21307 1.00000
  H4 H 0.72246 0.20714 0.49524 1.00000
  H5 H 0.49905 0.56611 0.24730 1.00000
  H6 H 0.31022 0.12485 0.31345 1.00000
  H7 H 0.02186 0.70156 0.86749 1.00000
  Ag1 Ag 0.95011 0.42168 0.98920 1.00000
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