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Nd4Pt2Br5

Alexandria ALEX

Alex-ID: agm005662424 · Space group: Immm (#71)

Basic Information

Formula
Nd4Pt2Br5
Alex-ID
agm005662424
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
462.71
ų
Cell a
3.9846
Å
Cell b
8.4301
Å
Cell c
14.5442
Å
α angle
106.85
°
β angle
97.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Pt2Br5
Nd
4.00 · 36.4%
Pt
2.00 · 18.2%
Br
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2050
eV/atom
Formation energy
-1.3624
eV/atom
Corrected total energy
-54.6168
eV
Raw total energy
-54.6168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9231
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B4C5_234_spg71

Decomposition

Nd3PtBr3 NdPt NdBr3

Computed at

2023-06-21 10:42:02.971092

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: agm005662424).

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 agm005662424
data_agm005662424
_cell_length_a     3.98458
_cell_length_b     8.43009
_cell_length_c     14.54424
_cell_angle_alpha  106.84649
_cell_angle_beta   97.92100
_cell_angle_gamma  90.00000
_cell_volume       462.70800
_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 1.00000 0.29566 1.00000 1.00000
  Nd2 Nd 0.65229 0.65040 0.30079 1.00000
  Nd3 Nd 0.00000 0.70434 0.00000 1.00000
  Nd4 Nd 0.34771 0.34960 0.69921 1.00000
  Pt1 Pt 0.44983 0.45011 0.90021 1.00000
  Pt2 Pt 0.55017 0.54989 0.09979 1.00000
  Br1 Br 0.81916 0.08709 0.64258 1.00000
  Br2 Br 0.81916 0.55549 0.64258 1.00000
  Br3 Br 0.18084 0.44451 0.35742 1.00000
  Br4 Br 0.18084 0.91291 0.35742 1.00000
  Br5 Br 0.50000 0.00000 0.00000 1.00000
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