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NdAg2Br5

Alexandria ALEX

Alex-ID: agm005877786 · Space group: P1 (#1)

Basic Information

Formula
NdAg2Br5
Alex-ID
agm005877786
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
296.41
ų
Cell a
5.8722
Å
Cell b
7.6007
Å
Cell c
7.6896
Å
α angle
82.68
°
β angle
68.45
°
γ angle
68.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdAg2Br5
Nd
1.00 · 12.5%
Ag
2.00 · 25.0%
Br
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-1.0533
eV/atom
Corrected total energy
-27.2659
eV
Raw total energy
-27.2659
eV

Electronic Structure

Indirect band gap
2.7060
eV
Direct band gap
2.7834
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_666_spg8

Decomposition

AgBr NdBr3

Computed at

2023-09-06 18:00:33

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: agm005877786).

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 agm005877786
data_agm005877786
_cell_length_a     5.87216
_cell_length_b     7.60075
_cell_length_c     7.68955
_cell_angle_alpha  82.68356
_cell_angle_beta   68.45288
_cell_angle_gamma  68.21445
_cell_volume       296.40666
_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 0.07887 0.03374 0.02135 1.00000
  Ag1 Ag 0.57138 0.50606 0.07984 1.00000
  Ag2 Ag 0.56000 0.03620 0.51944 1.00000
  Br1 Br 0.78146 0.27390 0.36426 1.00000
  Br2 Br 0.01107 0.37977 0.80901 1.00000
  Br3 Br 0.09447 0.70259 0.25826 1.00000
  Br4 Br 0.34001 0.80278 0.68714 1.00000
  Br5 Br 0.56274 0.04196 0.03771 1.00000
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