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V11RhSe16

Alexandria ALEX

Alex-ID: agm008239333 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
V11RhSe16
Alex-ID
agm008239333
Elements
3
Sites
28
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
507.22
ų
Cell a
6.8350
Å
Cell b
6.8350
Å
Cell c
22.4713
Å
α angle
84.26
°
β angle
95.74
°
γ angle
150.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V11RhSe16
V
11.00 · 39.3%
Rh
1.00 · 3.6%
Se
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.7024
eV/atom
Corrected total energy
-183.1736
eV
Raw total energy
-183.1736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.7449
Total magnetisation
6.8990
μB

Additional Information

Prototype ID

AB11C16_2_spg12

Decomposition

V7Se12 V3Se4 VRh3

Computed at

2025-01-25 09:37:37

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: agm008239333).

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 agm008239333
data_agm008239333
_cell_length_a     6.83504
_cell_length_b     6.83504
_cell_length_c     22.47129
_cell_angle_alpha  84.26038
_cell_angle_beta   95.73962
_cell_angle_gamma  150.93793
_cell_volume       507.22288
_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
  V1 V 0.57276 0.42724 0.82859 1.00000
  V2 V 0.32370 0.67630 0.57978 1.00000
  V3 V 0.07428 0.92572 0.32958 1.00000
  V4 V 0.82451 0.17549 0.07858 1.00000
  V5 V 0.17549 0.82451 0.92142 1.00000
  V6 V 0.92572 0.07428 0.67042 1.00000
  V7 V 0.67630 0.32370 0.42022 1.00000
  V8 V 0.42724 0.57276 0.17141 1.00000
  V9 V 0.75001 0.24999 0.75046 1.00000
  V10 V 0.50000 0.50000 0.50000 1.00000
  V11 V 0.24999 0.75001 0.24954 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.99409 0.00591 0.88696 1.00000
  Se2 Se 0.74312 0.25688 0.63738 1.00000
  Se3 Se 0.49479 0.50521 0.38743 1.00000
  Se4 Se 0.24501 0.75499 0.13701 1.00000
  Se5 Se 0.75499 0.24501 0.86299 1.00000
  Se6 Se 0.50521 0.49479 0.61257 1.00000
  Se7 Se 0.25688 0.74312 0.36262 1.00000
  Se8 Se 0.00591 0.99409 0.11304 1.00000
  Se9 Se 0.39561 0.60439 0.75534 1.00000
  Se10 Se 0.14602 0.85398 0.50526 1.00000
  Se11 Se 0.89654 0.10346 0.25588 1.00000
  Se12 Se 0.64707 0.35293 0.00484 1.00000
  Se13 Se 0.35293 0.64707 0.99516 1.00000
  Se14 Se 0.10346 0.89654 0.74412 1.00000
  Se15 Se 0.85398 0.14602 0.49474 1.00000
  Se16 Se 0.60439 0.39561 0.24466 1.00000
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