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RbMgTa

Alexandria ALEX

Alex-ID: agm003100725 · Space group: Pm (#6)

Basic Information

Formula
RbMgTa
Alex-ID
agm003100725
Elements
3
Sites
6
Space group
Pm (#6)
Crystal system
monoclinic
Volume
210.01
ų
Cell a
4.4713
Å
Cell b
3.3514
Å
Cell c
14.0432
Å
α angle
93.66
°
β angle
89.93
°
γ angle
90.03
°

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
0.5925
eV/atom
Formation energy
0.5925
eV/atom
Corrected total energy
-25.2744
eV
Raw total energy
-25.2744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0572
eV
DOS at Fermi level
5.0840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1320_spg6

Decomposition

Rb Mg Ta

Computed at

2015-07-13 12:30:17

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: agm003100725).

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 agm003100725
data_agm003100725
_cell_length_a     4.47126
_cell_length_b     3.35142
_cell_length_c     14.04325
_cell_angle_alpha  93.65513
_cell_angle_beta   89.93242
_cell_angle_gamma  90.02927
_cell_volume       210.01092
_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 0.21506 0.43574 0.72764 1.00000
  Mg2 Mg 0.71491 0.94358 0.75655 1.00000
  Rb1 Rb 0.71635 0.82469 0.32070 1.00000
  Rb2 Rb 0.21135 0.52026 0.99374 1.00000
  Ta1 Ta 0.71588 0.39407 0.57156 1.00000
  Ta2 Ta 0.21602 0.88996 0.55631 1.00000
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