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Rb2MgW2

Alexandria ALEX

Alex-ID: agm002995491 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Rb2MgW2
Alex-ID
agm002995491
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
349.67
ų
Cell a
10.8901
Å
Cell b
10.8901
Å
Cell c
2.9484
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2MgW2
Mg
2.00 · 20.0%
Rb
4.00 · 40.0%
W
4.00 · 40.0%

Energy & Stability

Energy above hull
1.6172
eV/atom
Formation energy
1.6172
eV/atom
Corrected total energy
-42.7002
eV
Raw total energy
-42.7002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0384
eV
DOS at Fermi level
10.4456
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_600_spg127

Decomposition

Rb Mg W

Computed at

2016-12-04 09:48:27

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: agm002995491).

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 agm002995491
data_agm002995491
_cell_length_a     10.89011
_cell_length_b     10.89011
_cell_length_c     2.94843
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       349.66793
_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 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Rb1 Rb 0.29052 0.79052 0.00000 1.00000
  Rb2 Rb 0.79052 0.70948 0.00000 1.00000
  Rb3 Rb 0.70948 0.20948 0.00000 1.00000
  Rb4 Rb 0.20948 0.29052 0.00000 1.00000
  W1 W 0.07263 0.57263 0.50000 1.00000
  W2 W 0.57263 0.92737 0.50000 1.00000
  W3 W 0.92737 0.42737 0.50000 1.00000
  W4 W 0.42737 0.07263 0.50000 1.00000
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