Navigation

HEAS Data Platform · Materials Science Database

CsRb2SmV2O8

Alexandria ALEX

Alex-ID: agm011301465 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsRb2SmV2O8
Alex-ID
agm011301465
Elements
5
Sites
28
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
537.44
ų
Cell a
6.1963
Å
Cell b
8.3430
Å
Cell c
10.4126
Å
α angle
86.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb2SmV2O8
Cs
2.00 · 7.1%
Rb
4.00 · 14.3%
Sm
2.00 · 7.1%
V
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-2.6997
eV/atom
Corrected total energy
-206.4280
eV
Raw total energy
-188.4634
eV

Electronic Structure

Indirect band gap
3.5652
eV
Direct band gap
3.6030
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2801
μB

Additional Information

Prototype ID

ABC2D2E8_37_spg11

Decomposition

CsRb2SmV2O8

Computed at

2024-08-24 23:51:15.503691

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: agm011301465).

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 agm011301465
data_agm011301465
_cell_length_a     6.19628
_cell_length_b     8.34303
_cell_length_c     10.41259
_cell_angle_alpha  86.79018
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       537.44236
_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 0.25000 0.30916 0.41790 1.00000
  Cs2 Cs 0.75000 0.69084 0.58210 1.00000
  Rb1 Rb 0.25000 0.50485 0.79956 1.00000
  Rb2 Rb 0.75000 0.49515 0.20044 1.00000
  Rb3 Rb 0.25000 0.78889 0.08450 1.00000
  Rb4 Rb 0.75000 0.21111 0.91550 1.00000
  Sm1 Sm 0.25000 0.02384 0.74036 1.00000
  Sm2 Sm 0.75000 0.97616 0.25964 1.00000
  V1 V 0.25000 0.22777 0.09018 1.00000
  V2 V 0.75000 0.77223 0.90982 1.00000
  V3 V 0.25000 0.79228 0.42825 1.00000
  V4 V 0.75000 0.20772 0.57175 1.00000
  O1 O 0.25000 0.43247 0.09300 1.00000
  O2 O 0.75000 0.56753 0.90700 1.00000
  O3 O 0.25000 0.95145 0.52978 1.00000
  O4 O 0.75000 0.04855 0.47022 1.00000
  O5 O 0.25000 0.17310 0.92932 1.00000
  O6 O 0.75000 0.82690 0.07068 1.00000
  O7 O 0.48605 0.15262 0.16758 1.00000
  O8 O 0.51395 0.84738 0.83242 1.00000
  O9 O 0.98605 0.84738 0.83242 1.00000
  O10 O 0.01395 0.15262 0.16758 1.00000
  O11 O 0.48092 0.79411 0.32862 1.00000
  O12 O 0.51908 0.20589 0.67138 1.00000
  O13 O 0.98092 0.20589 0.67138 1.00000
  O14 O 0.01908 0.79411 0.32862 1.00000
  O15 O 0.25000 0.62334 0.52907 1.00000
  O16 O 0.75000 0.37666 0.47093 1.00000
Get direct link