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CsNd2AgBr8

Alexandria ALEX

Alex-ID: agm004907830 · Space group: P-1 (#2)

Basic Information

Formula
CsNd2AgBr8
Alex-ID
agm004907830
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
540.33
ų
Cell a
7.6608
Å
Cell b
8.8621
Å
Cell c
8.8648
Å
α angle
94.73
°
β angle
86.38
°
γ angle
64.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNd2AgBr8
Cs
1.00 · 8.3%
Nd
2.00 · 16.7%
Ag
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0798
eV/atom
Formation energy
-1.5709
eV/atom
Corrected total energy
-45.4858
eV
Raw total energy
-45.4858
eV

Electronic Structure

Indirect band gap
3.3097
eV
Direct band gap
3.3287
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_301_spg2

Decomposition

CsNd2Br7 AgBr

Computed at

2022-08-10 14:01:05.772505

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: agm004907830).

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 agm004907830
data_agm004907830
_cell_length_a     7.66075
_cell_length_b     8.86212
_cell_length_c     8.86480
_cell_angle_alpha  94.72970
_cell_angle_beta   86.37665
_cell_angle_gamma  64.98846
_cell_volume       540.32654
_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
  Cs1 Cs 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.51023 0.52329 0.75721 1.00000
  Nd2 Nd 0.48977 0.47671 0.24279 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.08917 0.62978 0.26670 1.00000
  Br2 Br 0.51903 0.71450 0.04359 1.00000
  Br3 Br 0.91763 0.25212 0.19231 1.00000
  Br4 Br 0.91083 0.37022 0.73330 1.00000
  Br5 Br 0.48097 0.28550 0.95641 1.00000
  Br6 Br 0.08237 0.74788 0.80769 1.00000
  Br7 Br 0.52375 0.70572 0.49191 1.00000
  Br8 Br 0.47625 0.29428 0.50809 1.00000
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