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V2CuRh8

Alexandria ALEX

Alex-ID: agm005990139 · Space group: Immm (#71)

Basic Information

Formula
V2CuRh8
Alex-ID
agm005990139
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
157.23
ų
Cell a
4.0111
Å
Cell b
6.8311
Å
Cell c
6.9724
Å
α angle
119.33
°
β angle
106.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2CuRh8
V
2.00 · 18.2%
Cu
1.00 · 9.1%
Rh
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1747
eV/atom
Formation energy
-0.1074
eV/atom
Corrected total energy
-82.3900
eV
Raw total energy
-82.3900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_280_spg71

Decomposition

VRh5 VRh3 Cu

Computed at

2023-10-01 17:20:26

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: agm005990139).

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 agm005990139
data_agm005990139
_cell_length_a     4.01109
_cell_length_b     6.83111
_cell_length_c     6.97237
_cell_angle_alpha  119.33151
_cell_angle_beta   106.71684
_cell_angle_gamma  90.00000
_cell_volume       157.22574
_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 0.20320 0.70318 0.40640 1.00000
  V2 V 0.79680 0.29682 0.59360 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.65529 0.86888 0.31058 1.00000
  Rh2 Rh 0.34472 0.55831 0.68943 1.00000
  Rh3 Rh 0.14915 0.14916 0.29831 1.00000
  Rh4 Rh 0.99999 0.31006 0.99999 1.00000
  Rh5 Rh 0.85085 0.85084 0.70169 1.00000
  Rh6 Rh 0.65528 0.44169 0.31057 1.00000
  Rh7 Rh 0.34471 0.13112 0.68942 1.00000
  Rh8 Rh 0.00001 0.68994 0.00001 1.00000
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