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NdBPPt6

Alexandria ALEX

Alex-ID: agm005070596 · Space group: Imma (#74)

Basic Information

Formula
NdBPPt6
Alex-ID
agm005070596
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
329.72
ų
Cell a
7.4653
Å
Cell b
7.9746
Å
Cell c
7.7786
Å
α angle
120.84
°
β angle
118.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdBPPt6
Nd
2.00 · 11.1%
B
2.00 · 11.1%
P
2.00 · 11.1%
Pt
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1768
eV/atom
Formation energy
-0.5066
eV/atom
Corrected total energy
-115.8942
eV
Raw total energy
-115.8942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

Nd(PPt4)2 NdPPt3 Nd(BPt3)2 P2Pt

Computed at

2022-08-06 07:37:26.945697

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: agm005070596).

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 agm005070596
data_agm005070596
_cell_length_a     7.46530
_cell_length_b     7.97456
_cell_length_c     7.77859
_cell_angle_alpha  120.83696
_cell_angle_beta   118.67638
_cell_angle_gamma  90.00000
_cell_volume       329.72296
_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 0.83777 0.58777 0.67554 1.00000
  Nd2 Nd 0.16223 0.41223 0.32446 1.00000
  B1 B 0.50000 0.50000 0.00000 1.00000
  B2 B 0.50000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.00000 0.50000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.43102 0.68102 0.86205 1.00000
  Pt2 Pt 0.87143 0.12143 0.74285 1.00000
  Pt3 Pt 0.83809 0.09888 0.24713 1.00000
  Pt4 Pt 0.40904 0.64825 0.24713 1.00000
  Pt5 Pt 0.40904 0.09888 0.24713 1.00000
  Pt6 Pt 0.83809 0.64825 0.24713 1.00000
  Pt7 Pt 0.56898 0.31898 0.13795 1.00000
  Pt8 Pt 0.12857 0.87857 0.25715 1.00000
  Pt9 Pt 0.16191 0.90112 0.75287 1.00000
  Pt10 Pt 0.59096 0.35175 0.75287 1.00000
  Pt11 Pt 0.59096 0.90112 0.75287 1.00000
  Pt12 Pt 0.16191 0.35175 0.75287 1.00000
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