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Nd6Pt2RhBr3

Alexandria ALEX

Alex-ID: agm044294872 · Space group: C2/m (#12)

Basic Information

Formula
Nd6Pt2RhBr3
Alex-ID
agm044294872
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.42
ų
Cell a
7.2783
Å
Cell b
7.2783
Å
Cell c
8.1403
Å
α angle
81.42
°
β angle
98.58
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Pt2RhBr3
Nd
6.00 · 50.0%
Pt
2.00 · 16.7%
Rh
1.00 · 8.3%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-1.1811
eV/atom
Corrected total energy
-67.3538
eV
Raw total energy
-67.3538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
7.9673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Nd5Pt3 Nd3PtBr3 Nd2RhBr NdPt

Computed at

2024-12-08 04:15:04

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: agm044294872).

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 agm044294872
data_agm044294872
_cell_length_a     7.27834
_cell_length_b     7.27834
_cell_length_c     8.14028
_cell_angle_alpha  81.42183
_cell_angle_beta   98.57817
_cell_angle_gamma  59.99423
_cell_volume       356.42315
_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 0.39281 0.93425 0.69667 1.00000
  Nd2 Nd 0.26118 0.73882 0.30315 1.00000
  Nd3 Nd 0.60719 0.06575 0.30333 1.00000
  Nd4 Nd 0.06575 0.60719 0.69667 1.00000
  Nd5 Nd 0.73882 0.26118 0.69685 1.00000
  Nd6 Nd 0.93425 0.39281 0.30333 1.00000
  Pt1 Pt 0.33332 0.33332 0.50000 1.00000
  Pt2 Pt 0.66668 0.66668 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.16502 0.16502 0.00000 1.00000
  Br2 Br 0.83498 0.83498 0.00000 1.00000
  Br3 Br 0.50000 0.50000 0.00000 1.00000
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