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Nd4AgBr5

Alexandria ALEX

Alex-ID: agm006108570 · Space group: C2/m (#12)

Basic Information

Formula
Nd4AgBr5
Alex-ID
agm006108570
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
334.38
ų
Cell a
4.1014
Å
Cell b
8.9451
Å
Cell c
9.5211
Å
α angle
101.13
°
β angle
102.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4AgBr5
Nd
4.00 · 40.0%
Ag
1.00 · 10.0%
Br
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
-1.2723
eV/atom
Corrected total energy
-43.0283
eV
Raw total energy
-43.0283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0311
eV
DOS at Fermi level
6.2404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_9_spg12

Decomposition

NdAg Nd NdBr2

Computed at

2023-10-10 18:33:55

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: agm006108570).

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 agm006108570
data_agm006108570
_cell_length_a     4.10139
_cell_length_b     8.94511
_cell_length_c     9.52106
_cell_angle_alpha  101.12588
_cell_angle_beta   102.43812
_cell_angle_gamma  90.00000
_cell_volume       334.37832
_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 0.66452 0.06988 0.32905 1.00000
  Nd2 Nd 0.00395 0.23416 0.00789 1.00000
  Nd3 Nd 0.33548 0.93012 0.67095 1.00000
  Nd4 Nd 0.99605 0.76584 0.99211 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.16879 0.32033 0.33758 1.00000
  Br2 Br 0.16784 0.81727 0.33567 1.00000
  Br3 Br 0.83216 0.18273 0.66433 1.00000
  Br4 Br 0.50000 0.50000 0.00000 1.00000
  Br5 Br 0.83121 0.67967 0.66242 1.00000
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