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RbMgTa

Alexandria ALEX

Alex-ID: agm003100743 · Space group: P2_1/m (#11)

Basic Information

Formula
RbMgTa
Alex-ID
agm003100743
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
207.38
ų
Cell a
3.1542
Å
Cell b
5.7430
Å
Cell c
13.7229
Å
α angle
91.33
°
β angle
87.46
°
γ angle
123.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMgTa
Mg
2.00 · 33.3%
Rb
2.00 · 33.3%
Ta
2.00 · 33.3%

Energy & Stability

Energy above hull
0.6118
eV/atom
Formation energy
0.6118
eV/atom
Corrected total energy
-25.1588
eV
Raw total energy
-25.1588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
5.2964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2236_spg51

Decomposition

Rb Mg Ta

Computed at

2015-07-11 21:07:22

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: agm003100743).

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 agm003100743
data_agm003100743
_cell_length_a     3.15420
_cell_length_b     5.74298
_cell_length_c     13.72291
_cell_angle_alpha  91.33254
_cell_angle_beta   87.45891
_cell_angle_gamma  123.37852
_cell_volume       207.37638
_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
  Mg1 Mg 0.22768 0.98026 0.68125 1.00000
  Mg2 Mg 0.67353 0.47863 0.95802 1.00000
  Rb1 Rb 0.26533 0.48053 0.48171 1.00000
  Rb2 Rb 0.63512 0.97822 0.15751 1.00000
  Ta1 Ta 0.70091 0.97921 0.86081 1.00000
  Ta2 Ta 0.20021 0.47964 0.77846 1.00000
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