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Rb2LiTiAs2

Alexandria ALEX

Alex-ID: agm051913487 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Rb2LiTiAs2
Alex-ID
agm051913487
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
339.06
ų
Cell a
9.2209
Å
Cell b
9.2209
Å
Cell c
9.2209
Å
α angle
138.96
°
β angle
138.28
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2LiTiAs2
Rb
4.00 · 33.3%
Li
2.00 · 16.7%
Ti
2.00 · 16.7%
As
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6361
eV/atom
Corrected total energy
-49.7185
eV
Raw total energy
-49.7185
eV

Electronic Structure

Indirect band gap
0.1684
eV
Direct band gap
0.1751
eV
DOS at Fermi level
3.8075
Total magnetisation
2.0012
μB

Additional Information

Prototype ID

ABC2D2_31_spg72

Decomposition

Rb2LiTiAs2

Computed at

2024-10-27 02:54:38.133477

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: agm051913487).

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 agm051913487
data_agm051913487
_cell_length_a     9.22093
_cell_length_b     9.22093
_cell_length_c     9.22093
_cell_angle_alpha  138.96128
_cell_angle_beta   138.28040
_cell_angle_gamma  59.95523
_cell_volume       339.06309
_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 0.95422 0.17471 0.77951 1.00000
  Rb2 Rb 0.04578 0.82529 0.22049 1.00000
  Rb3 Rb 0.60480 0.32529 0.27951 1.00000
  Rb4 Rb 0.39520 0.67471 0.72049 1.00000
  Li1 Li 0.00000 0.75000 0.75000 1.00000
  Li2 Li 0.00000 0.25000 0.25000 1.00000
  Ti1 Ti 0.50000 0.75000 0.25000 1.00000
  Ti2 Ti 0.50000 0.25000 0.75000 1.00000
  As1 As 0.35906 0.08448 0.27457 1.00000
  As2 As 0.80991 0.58448 0.22543 1.00000
  As3 As 0.19009 0.41552 0.77457 1.00000
  As4 As 0.64094 0.91552 0.72543 1.00000
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