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Nd7BCl12

Alexandria ALEX

Alex-ID: agm005776850 · Space group: R-3 (#148)

Basic Information

Formula
Nd7BCl12
Alex-ID
agm005776850
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
597.75
ų
Cell a
8.9884
Å
Cell b
8.9884
Å
Cell c
8.9884
Å
α angle
107.42
°
β angle
107.42
°
γ angle
107.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7BCl12
Nd
7.00 · 35.0%
B
1.00 · 5.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-2.2550
eV/atom
Corrected total energy
-100.2304
eV
Raw total energy
-100.2304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
11.7871
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Nd2Cl5 Nd2Cl3 Nd10B2Cl15

Computed at

2023-07-15 10:58:39.183104

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: agm005776850).

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 agm005776850
data_agm005776850
_cell_length_a     8.98843
_cell_length_b     8.98843
_cell_length_c     8.98843
_cell_angle_alpha  107.41797
_cell_angle_beta   107.41796
_cell_angle_gamma  107.41797
_cell_volume       597.75043
_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 0.96933 0.67951 0.88862 1.00000
  Nd2 Nd 0.32049 0.11138 0.03067 1.00000
  Nd3 Nd 0.11138 0.03067 0.32049 1.00000
  Nd4 Nd 0.50000 0.50000 0.50000 1.00000
  Nd5 Nd 0.88862 0.96933 0.67951 1.00000
  Nd6 Nd 0.67951 0.88862 0.96933 1.00000
  Nd7 Nd 0.03067 0.32049 0.11138 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.92213 0.31098 0.77805 1.00000
  Cl2 Cl 0.68902 0.22195 0.07787 1.00000
  Cl3 Cl 0.46978 0.16060 0.38446 1.00000
  Cl4 Cl 0.83940 0.61554 0.53022 1.00000
  Cl5 Cl 0.22195 0.07787 0.68902 1.00000
  Cl6 Cl 0.61554 0.53022 0.83940 1.00000
  Cl7 Cl 0.38446 0.46978 0.16060 1.00000
  Cl8 Cl 0.77805 0.92213 0.31098 1.00000
  Cl9 Cl 0.16060 0.38446 0.46978 1.00000
  Cl10 Cl 0.53022 0.83940 0.61554 1.00000
  Cl11 Cl 0.31098 0.77805 0.92213 1.00000
  Cl12 Cl 0.07787 0.68902 0.22195 1.00000
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