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CsVRhO4

Alexandria ALEX

Alex-ID: agm005050985 · Space group: P2_1/m (#11)

Basic Information

Formula
CsVRhO4
Alex-ID
agm005050985
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
252.44
ų
Cell a
5.2248
Å
Cell b
6.1124
Å
Cell c
8.9335
Å
α angle
90.00
°
β angle
117.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsVRhO4
Cs
2.00 · 14.3%
V
2.00 · 14.3%
Rh
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3315
eV/atom
Formation energy
-1.6667
eV/atom
Corrected total energy
-97.6526
eV
Raw total energy
-88.6703
eV

Electronic Structure

Indirect band gap
0.0766
eV
Direct band gap
0.1863
eV
DOS at Fermi level
2.0138
Total magnetisation
1.9818
μB

Additional Information

Prototype ID

ABCD4_516_spg11

Decomposition

CsVO3 Rh RhO2

Computed at

2022-08-01 03:34:17.645896

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: agm005050985).

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 agm005050985
data_agm005050985
_cell_length_a     5.22483
_cell_length_b     6.11240
_cell_length_c     8.93351
_cell_angle_alpha  90.00000
_cell_angle_beta   117.77165
_cell_angle_gamma  90.00000
_cell_volume       252.43943
_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
  Cs1 Cs 0.59254 0.75000 0.88643 1.00000
  Cs2 Cs 0.40746 0.25000 0.11357 1.00000
  V1 V 0.17929 0.75000 0.34629 1.00000
  V2 V 0.82071 0.25000 0.65371 1.00000
  Rh1 Rh 0.72946 0.75000 0.42429 1.00000
  Rh2 Rh 0.27054 0.25000 0.57571 1.00000
  O1 O 0.04551 0.47445 0.67814 1.00000
  O2 O 0.95449 0.97445 0.32186 1.00000
  O3 O 0.95449 0.52555 0.32186 1.00000
  O4 O 0.04551 0.02555 0.67814 1.00000
  O5 O 0.33249 0.75000 0.20219 1.00000
  O6 O 0.66751 0.25000 0.79781 1.00000
  O7 O 0.49896 0.75000 0.54616 1.00000
  O8 O 0.50104 0.25000 0.45384 1.00000
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