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Rb2CaCeBr6

Alexandria ALEX

Alex-ID: agm004936719 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Rb2CaCeBr6
Alex-ID
agm004936719
Elements
4
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
806.98
ų
Cell a
8.1264
Å
Cell b
8.4787
Å
Cell c
11.7121
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CaCeBr6
Rb
4.00 · 20.0%
Ca
2.00 · 10.0%
Ce
2.00 · 10.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1097
eV/atom
Formation energy
-1.7192
eV/atom
Corrected total energy
-74.2014
eV
Raw total energy
-74.2014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
26.5383
Total magnetisation
3.6773
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

Rb2Ca3Br8 Rb2CeBr5 Ce

Computed at

2022-07-21 19:15:47.129910

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: agm004936719).

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 agm004936719
data_agm004936719
_cell_length_a     8.12643
_cell_length_b     8.47867
_cell_length_c     11.71208
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       806.97812
_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
  Rb1 Rb 0.50000 0.78867 0.22558 1.00000
  Rb2 Rb 0.00000 0.21133 0.72558 1.00000
  Rb3 Rb 0.50000 0.78867 0.77442 1.00000
  Rb4 Rb 0.00000 0.21133 0.27442 1.00000
  Ca1 Ca 0.50000 0.23591 0.50000 1.00000
  Ca2 Ca 0.00000 0.76409 0.00000 1.00000
  Ce1 Ce 0.00000 0.73108 0.50000 1.00000
  Ce2 Ce 0.50000 0.26892 0.00000 1.00000
  Br1 Br 0.50000 0.23006 0.25360 1.00000
  Br2 Br 0.50000 0.23006 0.74640 1.00000
  Br3 Br 0.00000 0.76994 0.24640 1.00000
  Br4 Br 0.00000 0.76994 0.75360 1.00000
  Br5 Br 0.25345 0.98917 0.50000 1.00000
  Br6 Br 0.74655 0.98917 0.50000 1.00000
  Br7 Br 0.24270 0.46801 0.50000 1.00000
  Br8 Br 0.75730 0.46801 0.50000 1.00000
  Br9 Br 0.74270 0.53199 0.00000 1.00000
  Br10 Br 0.25730 0.53199 0.00000 1.00000
  Br11 Br 0.24655 0.01083 0.00000 1.00000
  Br12 Br 0.75345 0.01083 0.00000 1.00000
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