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Er(AgBr2)3

Alexandria ALEX

Alex-ID: agm003579482 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Er(AgBr2)3
Alex-ID
agm003579482
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
584.46
ų
Cell a
7.2973
Å
Cell b
7.1856
Å
Cell c
11.1507
Å
α angle
90.00
°
β angle
91.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(AgBr2)3
Er
2.00 · 10.0%
Ag
6.00 · 30.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-0.8998
eV/atom
Corrected total energy
-64.3031
eV
Raw total energy
-64.3031
eV

Electronic Structure

Indirect band gap
2.1494
eV
Direct band gap
2.2085
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_172_spg14

Decomposition

AgBr ErBr3

Computed at

2022-03-28 02:31:06.356986

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: agm003579482).

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 agm003579482
data_agm003579482
_cell_length_a     7.29732
_cell_length_b     7.18564
_cell_length_c     11.15071
_cell_angle_alpha  90.00000
_cell_angle_beta   91.63672
_cell_angle_gamma  90.00000
_cell_volume       584.45913
_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
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.47694 0.97842 0.75889 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Ag3 Ag 0.52306 0.02158 0.24111 1.00000
  Ag4 Ag 0.97694 0.52158 0.25889 1.00000
  Ag5 Ag 0.00000 0.00000 0.50000 1.00000
  Ag6 Ag 0.02306 0.47842 0.74111 1.00000
  Br1 Br 0.66549 0.17234 0.94253 1.00000
  Br2 Br 0.65620 0.17498 0.58682 1.00000
  Br3 Br 0.61442 0.39368 0.26896 1.00000
  Br4 Br 0.38558 0.60632 0.73104 1.00000
  Br5 Br 0.34380 0.82502 0.41318 1.00000
  Br6 Br 0.33451 0.82766 0.05747 1.00000
  Br7 Br 0.16549 0.32766 0.44253 1.00000
  Br8 Br 0.15620 0.32502 0.08682 1.00000
  Br9 Br 0.11442 0.10632 0.76896 1.00000
  Br10 Br 0.88558 0.89368 0.23104 1.00000
  Br11 Br 0.84380 0.67498 0.91318 1.00000
  Br12 Br 0.83451 0.67234 0.55747 1.00000
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