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NdB4ClO8

Alexandria ALEX

Alex-ID: agm005289387 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
NdB4ClO8
Alex-ID
agm005289387
Elements
4
Sites
28
Space group
Cc (#9)
Crystal system
monoclinic
Volume
349.04
ų
Cell a
6.5615
Å
Cell b
6.5615
Å
Cell c
9.7455
Å
α angle
81.59
°
β angle
81.59
°
γ angle
119.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdB4ClO8
Nd
2.00 · 7.1%
B
8.00 · 28.6%
Cl
2.00 · 7.1%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.1490
eV/atom
Formation energy
-2.6888
eV/atom
Corrected total energy
-220.0889
eV
Raw total energy
-208.8523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
8.0001
Total magnetisation
4.0040
μB

Additional Information

Prototype ID

ABC4D8_3_spg9

Decomposition

NdB5O9 Nd(BO2)3 Cl2O

Computed at

2023-05-11 03:26:18.722889

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: agm005289387).

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 agm005289387
data_agm005289387
_cell_length_a     6.56146
_cell_length_b     6.56146
_cell_length_c     9.74554
_cell_angle_alpha  81.59158
_cell_angle_beta   81.59158
_cell_angle_gamma  119.60535
_cell_volume       349.03993
_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 0.19821 0.78672 0.49755 1.00000
  Nd2 Nd 0.78672 0.19821 0.99755 1.00000
  B1 B 0.12800 0.23349 0.42036 1.00000
  B2 B 0.23349 0.12800 0.92036 1.00000
  B3 B 0.34710 0.83972 0.85528 1.00000
  B4 B 0.83972 0.34710 0.35528 1.00000
  B5 B 0.74847 0.94008 0.37560 1.00000
  B6 B 0.94008 0.74847 0.87560 1.00000
  B7 B 0.49144 0.55970 0.93131 1.00000
  B8 B 0.55970 0.49144 0.43131 1.00000
  Cl1 Cl 0.95858 0.32338 0.69396 1.00000
  Cl2 Cl 0.32338 0.95858 0.19396 1.00000
  O1 O 0.65599 0.08994 0.42138 1.00000
  O2 O 0.08994 0.65599 0.92138 1.00000
  O3 O 0.54434 0.69056 0.43733 1.00000
  O4 O 0.69056 0.54434 0.93733 1.00000
  O5 O 0.96571 0.99341 0.43016 1.00000
  O6 O 0.99341 0.96571 0.93016 1.00000
  O7 O 0.27226 0.34736 0.94540 1.00000
  O8 O 0.34736 0.27226 0.44540 1.00000
  O9 O 0.50991 0.77987 0.91287 1.00000
  O10 O 0.77987 0.50991 0.41287 1.00000
  O11 O 0.08222 0.41289 0.38101 1.00000
  O12 O 0.41289 0.08222 0.88101 1.00000
  O13 O 0.81332 0.00317 0.21840 1.00000
  O14 O 0.00317 0.81332 0.71840 1.00000
  O15 O 0.36818 0.84697 0.70267 1.00000
  O16 O 0.84697 0.36818 0.20267 1.00000
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