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Rb4Ca3Se4

Alexandria ALEX

Alex-ID: agm009540932 · Space group: C2/m (#12)

Basic Information

Formula
Rb4Ca3Se4
Alex-ID
agm009540932
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
453.32
ų
Cell a
10.4212
Å
Cell b
10.4212
Å
Cell c
11.9945
Å
α angle
60.92
°
β angle
60.92
°
γ angle
23.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Ca3Se4
Rb
4.00 · 36.4%
Ca
3.00 · 27.3%
Se
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1430
eV/atom
Formation energy
-1.2521
eV/atom
Corrected total energy
-37.6117
eV
Raw total energy
-37.6117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0284
eV
DOS at Fermi level
2.9580
Total magnetisation
0.3683
μB

Additional Information

Prototype ID

A3B4C4_583_spg12

Decomposition

Rb6CaSe4 Rb CaSe

Computed at

2024-03-23 17:07:10.678000

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: agm009540932).

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 agm009540932
data_agm009540932
_cell_length_a     10.42119
_cell_length_b     10.42119
_cell_length_c     11.99452
_cell_angle_alpha  60.92017
_cell_angle_beta   60.92017
_cell_angle_gamma  23.63585
_cell_volume       453.31528
_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 0.26650 0.26650 0.66792 1.00000
  Rb2 Rb 0.73350 0.73350 0.33208 1.00000
  Rb3 Rb 0.44645 0.44645 0.19872 1.00000
  Rb4 Rb 0.55355 0.55355 0.80128 1.00000
  Ca1 Ca 0.16096 0.16096 0.10700 1.00000
  Ca2 Ca 0.83904 0.83904 0.89300 1.00000
  Ca3 Ca 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.42620 0.42620 0.69098 1.00000
  Se2 Se 0.68574 0.68574 0.92319 1.00000
  Se3 Se 0.57380 0.57380 0.30902 1.00000
  Se4 Se 0.31426 0.31426 0.07681 1.00000
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