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Nd3(P2Rh)2

Alexandria ALEX

Alex-ID: agm003340243 · Space group: C2/m (#12)

Basic Information

Formula
Nd3(P2Rh)2
Alex-ID
agm003340243
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.82
ų
Cell a
4.0869
Å
Cell b
6.2809
Å
Cell c
8.5705
Å
α angle
116.28
°
β angle
90.00
°
γ angle
108.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(P2Rh)2
Nd
3.00 · 33.3%
P
4.00 · 44.4%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1479
eV/atom
Formation energy
-1.1481
eV/atom
Corrected total energy
-60.9926
eV
Raw total energy
-60.9926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_512_spg12

Decomposition

Nd(PRh)2 NdP

Computed at

2022-01-30 01:07:28.357543

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: agm003340243).

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 agm003340243
data_agm003340243
_cell_length_a     4.08685
_cell_length_b     6.28085
_cell_length_c     8.57054
_cell_angle_alpha  116.27804
_cell_angle_beta   90.00000
_cell_angle_gamma  108.98630
_cell_volume       183.81823
_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 0.63062 0.26125 0.72328 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Nd3 Nd 0.36938 0.73875 0.27672 1.00000
  P1 P 0.68928 0.37857 0.10177 1.00000
  P2 P 0.31072 0.62143 0.89823 1.00000
  P3 P 0.90612 0.81223 0.60430 1.00000
  P4 P 0.09388 0.18777 0.39570 1.00000
  Rh1 Rh 0.68437 0.36874 0.37663 1.00000
  Rh2 Rh 0.31563 0.63126 0.62337 1.00000
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