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Nd4BCl5

Alexandria ALEX

Alex-ID: agm013048869 · Space group: Cmmm (#65)

Basic Information

Formula
Nd4BCl5
Alex-ID
agm013048869
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
303.65
ų
Cell a
9.4749
Å
Cell b
9.4749
Å
Cell c
8.1822
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4BCl5
Nd
4.00 · 40.0%
B
1.00 · 10.0%
Cl
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-1.9192
eV/atom
Corrected total energy
-51.2284
eV
Raw total energy
-51.2284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0874
eV
DOS at Fermi level
2.9357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_448_spg12

Decomposition

Nd10B2Cl15 Nd3BCl3 Nd

Computed at

2024-09-14 13:01:07.303951

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: agm013048869).

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 agm013048869
data_agm013048869
_cell_length_a     9.47490
_cell_length_b     9.47490
_cell_length_c     8.18215
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.58243
_cell_volume       303.64788
_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 0.63812 0.36188 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.22400 1.00000
  Nd3 Nd 0.36188 0.63812 0.00000 1.00000
  Nd4 Nd 0.00000 0.00000 0.77600 1.00000
  B1 B 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.15669 0.84331 0.24132 1.00000
  Cl2 Cl 0.15669 0.84331 0.75868 1.00000
  Cl3 Cl 0.84331 0.15669 0.24132 1.00000
  Cl4 Cl 0.50000 0.50000 0.50000 1.00000
  Cl5 Cl 0.84331 0.15669 0.75868 1.00000
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