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BaCe(AgI4)2

Alexandria ALEX

Alex-ID: agm004913645 · Space group: P-1 (#2)

Basic Information

Formula
BaCe(AgI4)2
Alex-ID
agm004913645
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
564.44
ų
Cell a
7.6312
Å
Cell b
8.0699
Å
Cell c
9.8797
Å
α angle
70.49
°
β angle
89.91
°
γ angle
99.56
°

Composition

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

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-0.9792
eV/atom
Corrected total energy
-37.7103
eV
Raw total energy
-37.7103
eV

Electronic Structure

Indirect band gap
0.2470
eV
Direct band gap
0.2480
eV
DOS at Fermi level
1.1705
Total magnetisation
0.0982
μB

Additional Information

Prototype ID

ABC2D8_290_spg2

Decomposition

BaCeI6 AgI

Computed at

2022-08-10 07:04:41.808876

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: agm004913645).

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 agm004913645
data_agm004913645
_cell_length_a     7.63115
_cell_length_b     8.06987
_cell_length_c     9.87965
_cell_angle_alpha  70.48938
_cell_angle_beta   89.90809
_cell_angle_gamma  99.56263
_cell_volume       564.44167
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.52838 0.34856 0.67301 1.00000
  Ag2 Ag 0.47162 0.65144 0.32699 1.00000
  I1 I 0.11215 0.75004 0.28724 1.00000
  I2 I 0.63844 0.76432 0.04919 1.00000
  I3 I 0.87358 0.22519 0.15847 1.00000
  I4 I 0.88785 0.24996 0.71276 1.00000
  I5 I 0.36156 0.23568 0.95081 1.00000
  I6 I 0.12642 0.77481 0.84153 1.00000
  I7 I 0.58203 0.73629 0.57270 1.00000
  I8 I 0.41797 0.26371 0.42730 1.00000
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