Navigation

HEAS Data Platform · Materials Science Database

NdHo5Rh6

Alexandria ALEX

Alex-ID: agm006114880 · Space group: Cmmm (#65)

Basic Information

Formula
NdHo5Rh6
Alex-ID
agm006114880
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
242.89
ų
Cell a
4.8219
Å
Cell b
6.9456
Å
Cell c
7.6448
Å
α angle
90.00
°
β angle
71.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHo5Rh6
Nd
1.00 · 8.3%
Rh
6.00 · 50.0%
Ho
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-0.8527
eV/atom
Corrected total energy
-82.0060
eV
Raw total energy
-82.0060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
7.4282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

HoRh NdRh

Computed at

2023-09-18 07:59:46.293542

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: agm006114880).

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 agm006114880
data_agm006114880
_cell_length_a     4.82194
_cell_length_b     6.94565
_cell_length_c     7.64483
_cell_angle_alpha  89.99998
_cell_angle_beta   71.55685
_cell_angle_gamma  89.99998
_cell_volume       242.88611
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.83092 0.74696 0.33787 1.00000
  Rh2 Rh 0.83092 0.25304 0.33787 1.00000
  Rh3 Rh 0.50000 0.25764 1.00000 1.00000
  Rh4 Rh 0.50000 0.74236 0.00000 1.00000
  Rh5 Rh 0.16908 0.74696 0.66213 1.00000
  Rh6 Rh 0.16908 0.25304 0.66213 1.00000
  Ho1 Ho 0.66708 0.50000 0.66598 1.00000
  Ho2 Ho 0.33184 1.00000 0.33629 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Ho4 Ho 0.66816 0.00000 0.66371 1.00000
  Ho5 Ho 0.33292 0.50000 0.33402 1.00000
Get direct link