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Rb2CaAs2

Alexandria ALEX

Alex-ID: agm002966471 · Space group: P4/mbm (#127)

Basic Information

Formula
Rb2CaAs2
Alex-ID
agm002966471
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
339.95
ų
Cell a
7.6779
Å
Cell b
7.6779
Å
Cell c
5.7668
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CaAs2
As
4.00 · 40.0%
Ca
2.00 · 20.0%
Rb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2198
eV/atom
Formation energy
-0.4643
eV/atom
Corrected total energy
-31.1156
eV
Raw total energy
-31.1156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
1.8708
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

RbCaAs RbAs

Computed at

2017-02-01 03:39:06

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: agm002966471).

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 agm002966471
data_agm002966471
_cell_length_a     7.67788
_cell_length_b     7.67788
_cell_length_c     5.76676
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       339.95003
_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
  As1 As 0.38144 0.88144 0.00000 1.00000
  As2 As 0.88144 0.61856 0.00000 1.00000
  As3 As 0.61856 0.11856 0.00000 1.00000
  As4 As 0.11856 0.38144 0.00000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Rb1 Rb 0.16432 0.66432 0.50000 1.00000
  Rb2 Rb 0.66432 0.83568 0.50000 1.00000
  Rb3 Rb 0.83568 0.33568 0.50000 1.00000
  Rb4 Rb 0.33568 0.16432 0.50000 1.00000
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