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Nd3(PaRh2)2

Alexandria ALEX

Alex-ID: agm005659600 · Space group: C2/m (#12)

Basic Information

Formula
Nd3(PaRh2)2
Alex-ID
agm005659600
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
219.47
ų
Cell a
3.9125
Å
Cell b
6.2601
Å
Cell c
9.5575
Å
α angle
98.79
°
β angle
90.00
°
γ angle
108.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(PaRh2)2
Nd
3.00 · 33.3%
Pa
2.00 · 22.2%
Rh
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0749
eV/atom
Formation energy
-0.6680
eV/atom
Corrected total energy
-68.7326
eV
Raw total energy
-68.7326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_353_spg12

Decomposition

Nd2PaRh2 NdPaRh2

Computed at

2023-06-28 02:27:23.296958

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: agm005659600).

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 agm005659600
data_agm005659600
_cell_length_a     3.91252
_cell_length_b     6.26012
_cell_length_c     9.55754
_cell_angle_alpha  98.78624
_cell_angle_beta   90.00000
_cell_angle_gamma  108.20968
_cell_volume       219.47411
_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 0.37484 0.74969 0.61294 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Nd3 Nd 0.62516 0.25031 0.38706 1.00000
  Pa1 Pa 0.31733 0.63466 0.21872 1.00000
  Pa2 Pa 0.68267 0.36534 0.78128 1.00000
  Rh1 Rh 0.69315 0.38629 0.07943 1.00000
  Rh2 Rh 0.07923 0.15847 0.62859 1.00000
  Rh3 Rh 0.92077 0.84153 0.37141 1.00000
  Rh4 Rh 0.30685 0.61371 0.92057 1.00000
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