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Nd6ZnRh3

Alexandria ALEX

Alex-ID: agm005990690 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Nd6ZnRh3
Alex-ID
agm005990690
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
553.51
ų
Cell a
4.3705
Å
Cell b
10.8717
Å
Cell c
12.4775
Å
α angle
110.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6ZnRh3
Nd
12.00 · 60.0%
Zn
2.00 · 10.0%
Rh
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0869
eV/atom
Formation energy
-0.4490
eV/atom
Corrected total energy
-112.9128
eV
Raw total energy
-112.9128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
17.4397
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_323_spg11

Decomposition

Nd5Rh3 NdZn

Computed at

2023-09-24 01:52:05

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: agm005990690).

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 agm005990690
data_agm005990690
_cell_length_a     4.37052
_cell_length_b     10.87167
_cell_length_c     12.47748
_cell_angle_alpha  110.99372
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       553.51018
_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 0.75000 0.47675 0.61063 1.00000
  Nd2 Nd 0.25000 0.52325 0.38937 1.00000
  Nd3 Nd 0.75000 0.86972 0.09774 1.00000
  Nd4 Nd 0.25000 0.13028 0.90226 1.00000
  Nd5 Nd 0.75000 0.41152 0.07418 1.00000
  Nd6 Nd 0.25000 0.58848 0.92582 1.00000
  Nd7 Nd 0.75000 0.73815 0.30793 1.00000
  Nd8 Nd 0.25000 0.26185 0.69207 1.00000
  Nd9 Nd 0.75000 0.12050 0.43476 1.00000
  Nd10 Nd 0.25000 0.87950 0.56524 1.00000
  Nd11 Nd 0.75000 0.83304 0.79759 1.00000
  Nd12 Nd 0.25000 0.16696 0.20241 1.00000
  Zn1 Zn 0.75000 0.07358 0.70716 1.00000
  Zn2 Zn 0.25000 0.92642 0.29284 1.00000
  Rh1 Rh 0.75000 0.40702 0.82703 1.00000
  Rh2 Rh 0.25000 0.59298 0.17297 1.00000
  Rh3 Rh 0.75000 0.69074 0.52318 1.00000
  Rh4 Rh 0.25000 0.30926 0.47682 1.00000
  Rh5 Rh 0.75000 0.11039 0.04368 1.00000
  Rh6 Rh 0.25000 0.88961 0.95632 1.00000
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