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MnAg3(RhO3)2

Alexandria ALEX

Alex-ID: agm017221480 · Space group: C2/m (#12)

Basic Information

Formula
MnAg3(RhO3)2
Alex-ID
agm017221480
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.03
ų
Cell a
5.3616
Å
Cell b
5.3616
Å
Cell c
6.5678
Å
α angle
82.31
°
β angle
97.69
°
γ angle
60.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAg3(RhO3)2
Mn
1.00 · 8.3%
Ag
3.00 · 25.0%
Rh
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-1.0539
eV/atom
Corrected total energy
-74.8219
eV
Raw total energy
-68.9273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1086
eV
DOS at Fermi level
4.1315
Total magnetisation
3.9574
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Mn4Ag3O8 Ag RhO2

Computed at

2025-01-29 00:52:03

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: agm017221480).

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 agm017221480
data_agm017221480
_cell_length_a     5.36162
_cell_length_b     5.36162
_cell_length_c     6.56779
_cell_angle_alpha  82.30972
_cell_angle_beta   97.69028
_cell_angle_gamma  60.84824
_cell_volume       159.02725
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.83334 0.83334 0.50000 1.00000
  Ag2 Ag 0.16666 0.16666 0.50000 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.66652 0.66652 0.00000 1.00000
  Rh2 Rh 0.33348 0.33348 0.00000 1.00000
  O1 O 0.95285 0.71809 0.83877 1.00000
  O2 O 0.39817 0.60183 0.16704 1.00000
  O3 O 0.04715 0.28191 0.16123 1.00000
  O4 O 0.28191 0.04715 0.83877 1.00000
  O5 O 0.60183 0.39817 0.83296 1.00000
  O6 O 0.71809 0.95285 0.16123 1.00000
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