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KLiNd2Br8

Alexandria ALEX

Alex-ID: agm004908306 · Space group: P2/m (#10)

Basic Information

Formula
KLiNd2Br8
Alex-ID
agm004908306
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
453.52
ų
Cell a
7.1728
Å
Cell b
7.1120
Å
Cell c
8.9458
Å
α angle
90.00
°
β angle
89.99
°
γ angle
83.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLiNd2Br8
K
1.00 · 8.3%
Li
1.00 · 8.3%
Nd
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-1.7636
eV/atom
Corrected total energy
-47.1070
eV
Raw total energy
-47.1070
eV

Electronic Structure

Indirect band gap
3.2274
eV
Direct band gap
3.2274
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

KNd2Br7 LiBr

Computed at

2023-01-08 23:03:08.588191

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: agm004908306).

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 agm004908306
data_agm004908306
_cell_length_a     7.17284
_cell_length_b     7.11197
_cell_length_c     8.94576
_cell_angle_alpha  89.99958
_cell_angle_beta   89.99332
_cell_angle_gamma  83.61707
_cell_volume       453.52108
_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
  K1 K 0.00000 0.00000 0.50000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.49995 0.50003 0.75740 1.00000
  Nd2 Nd 0.50005 0.49997 0.24260 1.00000
  Br1 Br 0.19614 0.79392 0.21624 1.00000
  Br2 Br 0.68169 0.69237 0.99998 1.00000
  Br3 Br 0.80381 0.20612 0.21623 1.00000
  Br4 Br 0.80386 0.20608 0.78376 1.00000
  Br5 Br 0.31831 0.30763 0.00002 1.00000
  Br6 Br 0.19619 0.79388 0.78377 1.00000
  Br7 Br 0.66916 0.68402 0.49998 1.00000
  Br8 Br 0.33084 0.31598 0.50002 1.00000
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