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Nd2B4Pt5

Alexandria ALEX

Alex-ID: agm002201016 · Space group: Fmm2 (#42)

Basic Information

Formula
Nd2B4Pt5
Alex-ID
agm002201016
Elements
3
Sites
11
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
167.39
ų
Cell a
5.3886
Å
Cell b
5.6072
Å
Cell c
6.8697
Å
α angle
79.12
°
β angle
66.86
°
γ angle
61.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2B4Pt5
B
4.00 · 36.4%
Nd
2.00 · 18.2%
Pt
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2335
eV/atom
Formation energy
-0.5195
eV/atom
Corrected total energy
-72.4092
eV
Raw total energy
-72.4092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0657
eV
DOS at Fermi level
5.2798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_20_spg69

Decomposition

NdBPt3 NdB6 Nd(BPt3)2

Computed at

2018-10-12 22:33:05

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: agm002201016).

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 agm002201016
data_agm002201016
_cell_length_a     5.38858
_cell_length_b     5.60719
_cell_length_c     6.86969
_cell_angle_alpha  79.11551
_cell_angle_beta   66.85718
_cell_angle_gamma  61.28237
_cell_volume       167.38634
_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
  B1 B 0.76573 0.72538 0.74357 1.00000
  B2 B 0.19658 0.35835 0.24991 1.00000
  B3 B 0.55469 0.64167 0.24992 1.00000
  B4 B 0.49107 0.27461 0.74357 1.00000
  Nd1 Nd 0.85392 0.99998 0.29127 1.00000
  Nd2 Nd 0.14067 0.00002 0.71760 1.00000
  Pt1 Pt 0.24791 0.50011 0.50519 1.00000
  Pt2 Pt 0.01808 0.50011 0.96259 1.00000
  Pt3 Pt 0.46506 0.00000 0.06880 1.00000
  Pt4 Pt 0.51824 0.49990 0.96249 1.00000
  Pt5 Pt 0.74808 0.49988 0.50509 1.00000
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