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Rb3AgO2

Alexandria ALEX

Alex-ID: agm005235036 · Space group: P2_12_12_1 (#19)

Alexandria Database API

Basic Information

Formula
Rb3AgO2
Alex-ID
agm005235036
Elements
3
Sites
96
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
2,505.27
ų
Cell a
12.9961
Å
Cell b
13.0235
Å
Cell c
14.8018
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3AgO2
Rb
48.00 · 50.0%
Ag
16.00 · 16.7%
O
32.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1322
eV/atom
Corrected total energy
-359.4202
eV
Raw total energy
-336.9469
eV

Electronic Structure

Indirect band gap
1.5379
eV
Direct band gap
1.5379
eV
DOS at Fermi level
-0.0008
Total magnetisation
0.6635
μB

Additional Information

Prototype ID

AB2C3_250_spg19

Decomposition

Rb3AgO2

Computed at

2023-04-16 21:15:14.545309

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: agm005235036).

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 agm005235036
data_agm005235036
_cell_length_a     12.99614
_cell_length_b     13.02346
_cell_length_c     14.80180
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2505.27499
_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
  Rb1 Rb 0.79100 0.51365 0.48864 1.00000
  Rb2 Rb 0.20431 0.29998 0.14358 1.00000
  Rb3 Rb 0.71692 0.02189 0.50874 1.00000
  Rb4 Rb 0.51699 0.79832 0.50608 1.00000
  Rb5 Rb 0.25399 0.04240 0.76326 1.00000
  Rb6 Rb 0.55417 0.57175 0.36656 1.00000
  Rb7 Rb 0.48301 0.29832 0.99392 1.00000
  Rb8 Rb 0.02354 0.78382 0.00487 1.00000
  Rb9 Rb 0.51042 0.99630 0.92302 1.00000
  Rb10 Rb 0.26154 0.54379 0.25129 1.00000
  Rb11 Rb 0.78308 0.97811 0.00874 1.00000
  Rb12 Rb 0.69907 0.29794 0.63874 1.00000
  Rb13 Rb 0.76154 0.95621 0.74871 1.00000
  Rb14 Rb 0.73846 0.04379 0.24871 1.00000
  Rb15 Rb 0.99876 0.71063 0.77553 1.00000
  Rb16 Rb 0.48958 0.49630 0.57698 1.00000
  Rb17 Rb 0.29100 0.98635 0.51136 1.00000
  Rb18 Rb 0.24601 0.95760 0.26326 1.00000
  Rb19 Rb 0.50124 0.28937 0.27553 1.00000
  Rb20 Rb 0.00124 0.21063 0.72447 1.00000
  Rb21 Rb 0.94583 0.42825 0.86656 1.00000
  Rb22 Rb 0.23846 0.45621 0.75129 1.00000
  Rb23 Rb 0.01699 0.70168 0.49392 1.00000
  Rb24 Rb 0.05274 0.74966 0.25480 1.00000
  Rb25 Rb 0.19907 0.20206 0.36126 1.00000
  Rb26 Rb 0.70900 0.48635 0.98864 1.00000
  Rb27 Rb 0.28308 0.52189 0.99126 1.00000
  Rb28 Rb 0.20900 0.01365 0.01136 1.00000
  Rb29 Rb 0.21692 0.47811 0.49126 1.00000
  Rb30 Rb 0.44726 0.25034 0.75480 1.00000
  Rb31 Rb 0.74601 0.54240 0.73674 1.00000
  Rb32 Rb 0.29569 0.70002 0.64358 1.00000
  Rb33 Rb 0.79569 0.79998 0.35642 1.00000
  Rb34 Rb 0.49876 0.78937 0.22447 1.00000
  Rb35 Rb 0.80093 0.70206 0.13874 1.00000
  Rb36 Rb 0.47646 0.21618 0.50487 1.00000
  Rb37 Rb 0.75399 0.45760 0.23674 1.00000
  Rb38 Rb 0.94726 0.24966 0.24520 1.00000
  Rb39 Rb 0.05417 0.92825 0.63344 1.00000
  Rb40 Rb 0.52354 0.71618 0.99513 1.00000
  Rb41 Rb 0.44583 0.07175 0.13344 1.00000
  Rb42 Rb 0.55274 0.75034 0.74520 1.00000
  Rb43 Rb 0.98958 0.00370 0.42302 1.00000
  Rb44 Rb 0.97646 0.28382 0.49513 1.00000
  Rb45 Rb 0.70431 0.20002 0.85642 1.00000
  Rb46 Rb 0.01042 0.50370 0.07698 1.00000
  Rb47 Rb 0.30093 0.79794 0.86126 1.00000
  Rb48 Rb 0.98301 0.20168 0.00608 1.00000
  Ag1 Ag 0.27387 0.76754 0.09219 1.00000
  Ag2 Ag 0.72613 0.26754 0.40781 1.00000
  Ag3 Ag 0.49888 0.50234 0.82420 1.00000
  Ag4 Ag 0.99940 0.98971 0.85154 1.00000
  Ag5 Ag 0.26829 0.74162 0.42038 1.00000
  Ag6 Ag 0.00060 0.48971 0.64846 1.00000
  Ag7 Ag 0.76829 0.75838 0.57962 1.00000
  Ag8 Ag 0.50060 0.01029 0.35154 1.00000
  Ag9 Ag 0.99888 0.99766 0.17580 1.00000
  Ag10 Ag 0.50112 0.00234 0.67580 1.00000
  Ag11 Ag 0.73171 0.24162 0.07962 1.00000
  Ag12 Ag 0.49940 0.51029 0.14846 1.00000
  Ag13 Ag 0.23171 0.25838 0.92038 1.00000
  Ag14 Ag 0.22613 0.23246 0.59219 1.00000
  Ag15 Ag 0.00112 0.49766 0.32420 1.00000
  Ag16 Ag 0.77387 0.73246 0.90781 1.00000
  O1 O 0.11626 0.12013 0.56820 1.00000
  O2 O 0.66180 0.84209 0.89320 1.00000
  O3 O 0.83820 0.15791 0.39320 1.00000
  O4 O 0.61433 0.90214 0.35710 1.00000
  O5 O 0.11116 0.10919 0.17706 1.00000
  O6 O 0.61626 0.37987 0.43180 1.00000
  O7 O 0.16180 0.65791 0.10680 1.00000
  O8 O 0.88567 0.09786 0.85710 1.00000
  O9 O 0.38374 0.87987 0.06820 1.00000
  O10 O 0.38549 0.11705 0.33922 1.00000
  O11 O 0.38884 0.89081 0.67706 1.00000
  O12 O 0.38567 0.40214 0.14290 1.00000
  O13 O 0.87652 0.86957 0.55162 1.00000
  O14 O 0.15525 0.85238 0.41045 1.00000
  O15 O 0.34475 0.14762 0.91045 1.00000
  O16 O 0.65525 0.64762 0.58955 1.00000
  O17 O 0.38780 0.61394 0.82155 1.00000
  O18 O 0.37652 0.63043 0.44838 1.00000
  O19 O 0.84475 0.35238 0.08955 1.00000
  O20 O 0.11451 0.88295 0.83922 1.00000
  O21 O 0.61451 0.61705 0.16078 1.00000
  O22 O 0.88780 0.88606 0.17845 1.00000
  O23 O 0.33820 0.34209 0.60680 1.00000
  O24 O 0.11433 0.59786 0.64290 1.00000
  O25 O 0.88374 0.62013 0.93180 1.00000
  O26 O 0.11220 0.38606 0.32155 1.00000
  O27 O 0.12348 0.36957 0.94838 1.00000
  O28 O 0.61220 0.11394 0.67845 1.00000
  O29 O 0.88549 0.38295 0.66078 1.00000
  O30 O 0.61116 0.39081 0.82294 1.00000
  O31 O 0.62348 0.13043 0.05162 1.00000
  O32 O 0.88884 0.60919 0.32294 1.00000
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