Navigation

HEAS Data Platform · Materials Science Database

KNd2Br4

Alexandria ALEX

Alex-ID: agm096713610 · Space group: P2/m (#10)

Basic Information

Formula
KNd2Br4
Alex-ID
agm096713610
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
233.38
ų
Cell a
6.5910
Å
Cell b
3.8930
Å
Cell c
9.0958
Å
α angle
90.00
°
β angle
89.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNd2Br4
K
1.00 · 14.3%
Nd
2.00 · 28.6%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
-1.5455
eV/atom
Corrected total energy
-28.1571
eV
Raw total energy
-28.1571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5558
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

NdBr2 K2NdBr5 Nd

Computed at

2025-04-10 20:40:00

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: agm096713610).

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 agm096713610
data_agm096713610
_cell_length_a     6.59098
_cell_length_b     3.89297
_cell_length_c     9.09575
_cell_angle_alpha  90.00000
_cell_angle_beta   89.97119
_cell_angle_gamma  90.00000
_cell_volume       233.38355
_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 0.00021 0.50000 0.50002 1.00000
  Nd1 Nd 0.99995 0.50000 0.99999 1.00000
  Nd2 Nd 0.49998 0.00000 0.00001 1.00000
  Br1 Br 0.16536 0.00000 0.23478 1.00000
  Br2 Br 0.66261 0.50000 0.23106 1.00000
  Br3 Br 0.33735 0.50000 0.76895 1.00000
  Br4 Br 0.83454 0.00000 0.76520 1.00000
Get direct link