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BaNp(AgI4)2

Alexandria ALEX

Alex-ID: agm004883546 · Space group: P-1 (#2)

Basic Information

Formula
BaNp(AgI4)2
Alex-ID
agm004883546
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
559.04
ų
Cell a
7.6111
Å
Cell b
8.0551
Å
Cell c
9.8395
Å
α angle
70.57
°
β angle
89.92
°
γ angle
100.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNp(AgI4)2
Ba
1.00 · 8.3%
Np
1.00 · 8.3%
Ag
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-0.8269
eV/atom
Corrected total energy
-42.8897
eV
Raw total energy
-42.8897
eV

Electronic Structure

Indirect band gap
0.2816
eV
Direct band gap
0.2834
eV
DOS at Fermi level
4.4712
Total magnetisation
2.9876
μB

Additional Information

Prototype ID

ABC2D8_290_spg2

Decomposition

BaNpI6 AgI

Computed at

2022-08-10 04:47:45.482564

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: agm004883546).

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 agm004883546
data_agm004883546
_cell_length_a     7.61113
_cell_length_b     8.05511
_cell_length_c     9.83953
_cell_angle_alpha  70.56553
_cell_angle_beta   89.92415
_cell_angle_gamma  100.02972
_cell_volume       559.03984
_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
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.53131 0.34685 0.67641 1.00000
  Ag2 Ag 0.46869 0.65315 0.32359 1.00000
  I1 I 0.10626 0.74773 0.28566 1.00000
  I2 I 0.63833 0.76781 0.04460 1.00000
  I3 I 0.87472 0.22468 0.15663 1.00000
  I4 I 0.89374 0.25227 0.71434 1.00000
  I5 I 0.36167 0.23219 0.95540 1.00000
  I6 I 0.12528 0.77532 0.84337 1.00000
  I7 I 0.57842 0.73508 0.57214 1.00000
  I8 I 0.42158 0.26492 0.42786 1.00000
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