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ScCr2Ag(H2O5)2

Alexandria ALEX

Alex-ID: agm005286438 · Space group: P-1 (#2)

Basic Information

Formula
ScCr2Ag(H2O5)2
Alex-ID
agm005286438
Elements
5
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
213.86
ų
Cell a
7.2333
Å
Cell b
6.2952
Å
Cell c
6.7131
Å
α angle
94.73
°
β angle
80.82
°
γ angle
134.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCr2Ag(H2O5)2
Sc
1.00 · 5.6%
Cr
2.00 · 11.1%
Ag
1.00 · 5.6%
H
4.00 · 22.2%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2155
eV/atom
Formation energy
-1.5870
eV/atom
Corrected total energy
-119.5367
eV
Raw total energy
-108.4878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0458
eV
DOS at Fermi level
4.3631
Total magnetisation
7.6113
μB

Additional Information

Prototype ID

ABC2D4E10_24_spg2

Decomposition

CrAgO2 Sc2Cr3O12 AgO AgO5 H2O

Computed at

2023-05-07 17:04:50.708626

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: agm005286438).

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 agm005286438
data_agm005286438
_cell_length_a     7.23328
_cell_length_b     6.29521
_cell_length_c     6.71312
_cell_angle_alpha  94.72738
_cell_angle_beta   80.82057
_cell_angle_gamma  134.81807
_cell_volume       213.86137
_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 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.07735 0.68939 0.18690 1.00000
  Cr2 Cr 0.92265 0.31061 0.81310 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  H1 H 0.43678 0.58574 0.79477 1.00000
  H2 H 0.28535 0.89148 0.80662 1.00000
  H3 H 0.56322 0.41426 0.20523 1.00000
  H4 H 0.71465 0.10852 0.19338 1.00000
  O1 O 0.38961 0.79064 0.25479 1.00000
  O2 O 0.75331 0.61232 0.19462 1.00000
  O3 O 0.24669 0.38768 0.80538 1.00000
  O4 O 0.23384 0.09886 0.21041 1.00000
  O5 O 0.76471 0.26737 0.57033 1.00000
  O6 O 0.89739 0.25621 0.11983 1.00000
  O7 O 0.10261 0.74379 0.88017 1.00000
  O8 O 0.61039 0.20936 0.74521 1.00000
  O9 O 0.76616 0.90114 0.78959 1.00000
  O10 O 0.23529 0.73263 0.42967 1.00000
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