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Nd8AsRh2

Alexandria ALEX

Alex-ID: agm003535993 · Space group: C2/m (#12)

Basic Information

Formula
Nd8AsRh2
Alex-ID
agm003535993
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.10
ų
Cell a
6.6379
Å
Cell b
7.3891
Å
Cell c
7.3891
Å
α angle
113.58
°
β angle
94.27
°
γ angle
94.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8AsRh2
Nd
8.00 · 72.7%
As
1.00 · 9.1%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1823
eV/atom
Formation energy
-0.3971
eV/atom
Corrected total energy
-61.8996
eV
Raw total energy
-61.8996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_17_spg12

Decomposition

Nd3Rh NdAs Nd

Computed at

2022-03-13 17:28:01.675841

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: agm003535993).

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 agm003535993
data_agm003535993
_cell_length_a     6.63792
_cell_length_b     7.38911
_cell_length_c     7.38911
_cell_angle_alpha  113.57521
_cell_angle_beta   94.26696
_cell_angle_gamma  94.26696
_cell_volume       329.09575
_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 0.84938 0.94306 0.67220 1.00000
  Nd2 Nd 0.84938 0.67220 0.94306 1.00000
  Nd3 Nd 0.27904 0.65099 0.65099 1.00000
  Nd4 Nd 0.50000 0.75534 0.24466 1.00000
  Nd5 Nd 0.50000 0.24466 0.75534 1.00000
  Nd6 Nd 0.72096 0.34901 0.34901 1.00000
  Nd7 Nd 0.15062 0.32780 0.05694 1.00000
  Nd8 Nd 0.15062 0.05694 0.32780 1.00000
  As1 As 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.32234 0.67766 1.00000
  Rh2 Rh 0.00000 0.67766 0.32234 1.00000
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