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Nd4CdHg2Rh

Alexandria ALEX

Alex-ID: agm004796367 · Space group: R-3m (#166)

Basic Information

Formula
Nd4CdHg2Rh
Alex-ID
agm004796367
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
213.60
ų
Cell a
5.3526
Å
Cell b
5.3526
Å
Cell c
9.1464
Å
α angle
72.99
°
β angle
72.99
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4CdHg2Rh
Nd
4.00 · 50.0%
Cd
1.00 · 12.5%
Hg
2.00 · 25.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-0.4668
eV/atom
Corrected total energy
-31.8209
eV
Raw total energy
-31.8209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Nd4HgRh Nd11Hg9Rh4 Nd11Cd9Rh4 NdHg

Computed at

2022-07-19 13:06:26.690873

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: agm004796367).

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 agm004796367
data_agm004796367
_cell_length_a     5.35265
_cell_length_b     5.35265
_cell_length_c     9.14641
_cell_angle_alpha  72.98576
_cell_angle_beta   72.98576
_cell_angle_gamma  60.00000
_cell_volume       213.59741
_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 0.38688 0.38688 0.83937 1.00000
  Nd2 Nd 0.86783 0.86783 0.39651 1.00000
  Nd3 Nd 0.13217 0.13217 0.60349 1.00000
  Nd4 Nd 0.61312 0.61312 0.16063 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.73831 0.73831 0.78506 1.00000
  Hg2 Hg 0.26169 0.26169 0.21494 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
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