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LaHoV2(Ni8Rh3)2

Alexandria ALEX

Alex-ID: agm010761812 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
LaHoV2(Ni8Rh3)2
Alex-ID
agm010761812
Elements
5
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
343.82
ų
Cell a
6.4689
Å
Cell b
6.4689
Å
Cell c
12.0382
Å
α angle
89.46
°
β angle
89.46
°
γ angle
43.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaHoV2(Ni8Rh3)2
La
1.00 · 3.8%
Ho
1.00 · 3.8%
V
2.00 · 7.7%
Ni
16.00 · 61.5%
Rh
6.00 · 23.1%

Energy & Stability

Energy above hull
0.0592
eV/atom
Formation energy
-0.2019
eV/atom
Corrected total energy
-169.6438
eV
Raw total energy
-169.6438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
35.6763
Total magnetisation
7.2698
μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

VNi8 HoNi5 LaRh2 VRh3 Ni

Computed at

2024-06-28 05:25:37.236103

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: agm010761812).

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 agm010761812
data_agm010761812
_cell_length_a     6.46886
_cell_length_b     6.46886
_cell_length_c     12.03824
_cell_angle_alpha  89.46308
_cell_angle_beta   89.46308
_cell_angle_gamma  43.04286
_cell_volume       343.81689
_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
  La1 La 0.49693 0.49693 0.49694 1.00000
  Ho1 Ho 0.99740 0.99740 0.99724 1.00000
  V1 V 0.68668 0.68668 0.68832 1.00000
  V2 V 0.18541 0.18541 0.18413 1.00000
  Ni1 Ni 0.60361 0.60361 0.89611 1.00000
  Ni2 Ni 0.10781 0.10781 0.38967 1.00000
  Ni3 Ni 0.89078 0.89078 0.60871 1.00000
  Ni4 Ni 0.39490 0.39490 0.10288 1.00000
  Ni5 Ni 0.11440 0.11440 0.61605 1.00000
  Ni6 Ni 0.61238 0.61238 0.11083 1.00000
  Ni7 Ni 0.38908 0.38908 0.89062 1.00000
  Ni8 Ni 0.88705 0.88705 0.38541 1.00000
  Ni9 Ni 0.74963 0.25524 0.74919 1.00000
  Ni10 Ni 0.24856 0.75841 0.24290 1.00000
  Ni11 Ni 0.25524 0.74963 0.74919 1.00000
  Ni12 Ni 0.75841 0.24856 0.24290 1.00000
  Ni13 Ni 0.49951 0.99253 0.50272 1.00000
  Ni14 Ni 0.00020 0.49189 0.00319 1.00000
  Ni15 Ni 0.99253 0.49951 0.50272 1.00000
  Ni16 Ni 0.49189 0.00020 0.00319 1.00000
  Rh1 Rh 0.32564 0.32564 0.67545 1.00000
  Rh2 Rh 0.82771 0.82771 0.17139 1.00000
  Rh3 Rh 0.17249 0.17249 0.82863 1.00000
  Rh4 Rh 0.67430 0.67430 0.32429 1.00000
  Rh5 Rh 0.81869 0.81869 0.82126 1.00000
  Rh6 Rh 0.31877 0.31877 0.31604 1.00000
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