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MnVRh6

Alexandria ALEX

Alex-ID: agm070154633 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
MnVRh6
Alex-ID
agm070154633
Elements
3
Sites
32
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
443.55
ų
Cell a
6.6031
Å
Cell b
6.6031
Å
Cell c
10.7999
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnVRh6
Mn
4.00 · 12.5%
V
4.00 · 12.5%
Rh
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.2607
eV/atom
Corrected total energy
-257.9287
eV
Raw total energy
-257.9287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
28.8352
Total magnetisation
10.6708
μB

Additional Information

Prototype ID

ABC6_123_spg65

Decomposition

MnVRh6

Computed at

2024-08-05 05:48:19.527709

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: agm070154633).

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 agm070154633
data_agm070154633
_cell_length_a     6.60313
_cell_length_b     6.60313
_cell_length_c     10.79990
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.61995
_cell_volume       443.55054
_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 0.74809 0.25191 0.00000 1.00000
  Mn2 Mn 0.25191 0.74809 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.75274 1.00000
  Mn4 Mn 0.00000 0.00000 0.24726 1.00000
  V1 V 0.74787 0.25213 0.50000 1.00000
  V2 V 0.25213 0.74787 0.50000 1.00000
  V3 V 0.50000 0.50000 0.75304 1.00000
  V4 V 0.50000 0.50000 0.24696 1.00000
  Rh1 Rh 0.74872 0.25128 0.74716 1.00000
  Rh2 Rh 0.37607 0.12710 0.87357 1.00000
  Rh3 Rh 0.62393 0.87290 0.87357 1.00000
  Rh4 Rh 0.25128 0.74872 0.74716 1.00000
  Rh5 Rh 0.87290 0.62393 0.87357 1.00000
  Rh6 Rh 0.12710 0.37607 0.87357 1.00000
  Rh7 Rh 0.00000 0.00000 0.50000 1.00000
  Rh8 Rh 0.62297 0.87415 0.62354 1.00000
  Rh9 Rh 0.87415 0.62297 0.62354 1.00000
  Rh10 Rh 0.74872 0.25128 0.25284 1.00000
  Rh11 Rh 0.37703 0.12585 0.37646 1.00000
  Rh12 Rh 0.62297 0.87415 0.37646 1.00000
  Rh13 Rh 0.25128 0.74872 0.25284 1.00000
  Rh14 Rh 0.87415 0.62297 0.37646 1.00000
  Rh15 Rh 0.12585 0.37703 0.37646 1.00000
  Rh16 Rh 0.00000 0.00000 0.00000 1.00000
  Rh17 Rh 0.62393 0.87290 0.12643 1.00000
  Rh18 Rh 0.87290 0.62393 0.12643 1.00000
  Rh19 Rh 0.50000 0.50000 0.50000 1.00000
  Rh20 Rh 0.12585 0.37703 0.62354 1.00000
  Rh21 Rh 0.37703 0.12585 0.62354 1.00000
  Rh22 Rh 0.50000 0.50000 0.00000 1.00000
  Rh23 Rh 0.12710 0.37607 0.12643 1.00000
  Rh24 Rh 0.37607 0.12710 0.12643 1.00000
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