Navigation

HEAS Data Platform · Materials Science Database

Nd8Hg2Rh3

Alexandria ALEX

Alex-ID: agm005643886 · Space group: Cmmm (#65)

Basic Information

Formula
Nd8Hg2Rh3
Alex-ID
agm005643886
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
381.97
ų
Cell a
5.0888
Å
Cell b
10.2396
Å
Cell c
8.9381
Å
α angle
124.90
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Hg2Rh3
Nd
8.00 · 61.5%
Hg
2.00 · 15.4%
Rh
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1510
eV/atom
Formation energy
-0.3674
eV/atom
Corrected total energy
-65.7320
eV
Raw total energy
-65.7320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.2453
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Nd5Rh3 Nd4HgRh Nd11Hg9Rh4

Computed at

2023-06-16 06:53:23.696581

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: agm005643886).

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 agm005643886
data_agm005643886
_cell_length_a     5.08875
_cell_length_b     10.23963
_cell_length_c     8.93811
_cell_angle_alpha  124.90117
_cell_angle_beta   90.00667
_cell_angle_gamma  89.99993
_cell_volume       381.97002
_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 0.99996 0.61593 0.23068 1.00000
  Nd2 Nd 0.00004 0.38407 0.76932 1.00000
  Nd3 Nd 0.99996 0.11607 0.23112 1.00000
  Nd4 Nd 0.00004 0.88393 0.76888 1.00000
  Nd5 Nd 0.50004 0.63812 0.76948 1.00000
  Nd6 Nd 0.50004 0.12993 0.76879 1.00000
  Nd7 Nd 0.49996 0.87007 0.23121 1.00000
  Nd8 Nd 0.49996 0.36188 0.23052 1.00000
  Hg1 Hg 0.50000 0.25648 0.51289 1.00000
  Hg2 Hg 0.50000 0.74352 0.48711 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00001 0.25620 0.99995 1.00000
  Rh3 Rh 0.99999 0.74380 0.00005 1.00000
Get direct link