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Nd7AgBr12

Alexandria ALEX

Alex-ID: agm005803629 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Nd7AgBr12
Alex-ID
agm005803629
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
648.07
ų
Cell a
11.0212
Å
Cell b
11.0212
Å
Cell c
11.0212
Å
α angle
116.35
°
β angle
116.35
°
γ angle
116.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7AgBr12
Nd
7.00 · 35.0%
Ag
1.00 · 5.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1728
eV/atom
Formation energy
-1.3821
eV/atom
Corrected total energy
-83.9740
eV
Raw total energy
-83.9740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4799
Total magnetisation
5.5110
μB

Additional Information

Prototype ID

AB7C12_28_spg148

Decomposition

NdAg NdBr2

Computed at

2023-07-15 11:16:52.692633

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: agm005803629).

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 agm005803629
data_agm005803629
_cell_length_a     11.02120
_cell_length_b     11.02120
_cell_length_c     11.02120
_cell_angle_alpha  116.34574
_cell_angle_beta   116.34575
_cell_angle_gamma  116.34575
_cell_volume       648.07274
_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 0.96329 0.64316 0.88281 1.00000
  Nd2 Nd 0.35684 0.11719 0.03671 1.00000
  Nd3 Nd 0.11719 0.03671 0.35684 1.00000
  Nd4 Nd 0.50000 0.50000 0.50000 1.00000
  Nd5 Nd 0.88281 0.96329 0.64316 1.00000
  Nd6 Nd 0.64316 0.88281 0.96329 1.00000
  Nd7 Nd 0.03671 0.35684 0.11719 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.91867 0.29517 0.77364 1.00000
  Br2 Br 0.70483 0.22636 0.08133 1.00000
  Br3 Br 0.46986 0.17034 0.39101 1.00000
  Br4 Br 0.82966 0.60899 0.53014 1.00000
  Br5 Br 0.22636 0.08133 0.70483 1.00000
  Br6 Br 0.60899 0.53014 0.82966 1.00000
  Br7 Br 0.39101 0.46986 0.17034 1.00000
  Br8 Br 0.77364 0.91867 0.29517 1.00000
  Br9 Br 0.17034 0.39101 0.46986 1.00000
  Br10 Br 0.53014 0.82966 0.60899 1.00000
  Br11 Br 0.29517 0.77364 0.91867 1.00000
  Br12 Br 0.08133 0.70483 0.22636 1.00000
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