Navigation

HEAS Data Platform · Materials Science Database

KEr2AgBr8

Alexandria ALEX

Alex-ID: agm004907862 · Space group: P2/m (#10)

Basic Information

Formula
KEr2AgBr8
Alex-ID
agm004907862
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
426.53
ų
Cell a
7.2214
Å
Cell b
7.0062
Å
Cell c
8.4951
Å
α angle
90.00
°
β angle
89.99
°
γ angle
82.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KEr2AgBr8
K
1.00 · 8.3%
Er
2.00 · 16.7%
Ag
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0549
eV/atom
Formation energy
-1.5548
eV/atom
Corrected total energy
-45.1202
eV
Raw total energy
-45.1202
eV

Electronic Structure

Indirect band gap
2.7496
eV
Direct band gap
2.8303
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

K3ErBr6 ErBr3 AgBr

Computed at

2023-01-08 21:05:04.235795

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: agm004907862).

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 agm004907862
data_agm004907862
_cell_length_a     7.22140
_cell_length_b     7.00616
_cell_length_c     8.49513
_cell_angle_alpha  90.00017
_cell_angle_beta   89.99193
_cell_angle_gamma  82.91800
_cell_volume       426.52585
_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
  K1 K 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.50005 0.50004 0.75731 1.00000
  Er2 Er 0.49995 0.49996 0.24269 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.16665 0.73488 0.22566 1.00000
  Br2 Br 0.63274 0.72210 0.00004 1.00000
  Br3 Br 0.83321 0.26486 0.22560 1.00000
  Br4 Br 0.83335 0.26512 0.77434 1.00000
  Br5 Br 0.36726 0.27790 0.99996 1.00000
  Br6 Br 0.16679 0.73514 0.77440 1.00000
  Br7 Br 0.62784 0.71104 0.49994 1.00000
  Br8 Br 0.37216 0.28896 0.50006 1.00000
Get direct link