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NdAg3I5

Alexandria ALEX

Alex-ID: agm072396826 · Space group: Pm (#6)

Basic Information

Formula
NdAg3I5
Alex-ID
agm072396826
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
343.65
ų
Cell a
4.4431
Å
Cell b
6.6369
Å
Cell c
12.1446
Å
α angle
106.35
°
β angle
89.99
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdAg3I5
Nd
1.00 · 11.1%
Ag
3.00 · 33.3%
I
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1432
eV/atom
Formation energy
-0.6024
eV/atom
Corrected total energy
-26.4986
eV
Raw total energy
-26.4986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1185_spg6

Decomposition

AgI NdI3 Ag

Computed at

2024-09-23 11:51:47.279806

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: agm072396826).

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 agm072396826
data_agm072396826
_cell_length_a     4.44314
_cell_length_b     6.63688
_cell_length_c     12.14457
_cell_angle_alpha  106.34775
_cell_angle_beta   89.98710
_cell_angle_gamma  90.08121
_cell_volume       343.64726
_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 0.94374 0.08550 0.00176 1.00000
  Ag1 Ag 0.44494 0.04834 0.62243 1.00000
  Ag2 Ag 0.94467 0.84954 0.47702 1.00000
  Ag3 Ag 0.44520 0.09793 0.40193 1.00000
  I1 I 0.44402 0.56386 0.49279 1.00000
  I2 I 0.44458 0.40802 0.10882 1.00000
  I3 I 0.44312 0.76542 0.88957 1.00000
  I4 I 0.94468 0.95997 0.23434 1.00000
  I5 I 0.94495 0.22152 0.77134 1.00000
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