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Rb2MgTe2

Alexandria ALEX

Alex-ID: agm002995489 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Rb2MgTe2
Alex-ID
agm002995489
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
389.44
ų
Cell a
8.3958
Å
Cell b
8.3958
Å
Cell c
5.5249
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2MgTe2
Mg
2.00 · 20.0%
Te
4.00 · 40.0%
Rb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3408
eV/atom
Formation energy
-0.7125
eV/atom
Corrected total energy
-26.7515
eV
Raw total energy
-26.7515
eV

Electronic Structure

Indirect band gap
0.2150
eV
Direct band gap
0.3182
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Rb2MgTe2

Computed at

2017-07-12 21:11:59

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: agm002995489).

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 agm002995489
data_agm002995489
_cell_length_a     8.39577
_cell_length_b     8.39577
_cell_length_c     5.52491
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       389.44497
_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
  Te1 Te 0.32044 0.82044 0.00000 1.00000
  Te2 Te 0.82044 0.67956 0.00000 1.00000
  Te3 Te 0.67956 0.17956 0.00000 1.00000
  Te4 Te 0.17956 0.32044 0.00000 1.00000
  Rb1 Rb 0.13941 0.63941 0.50000 1.00000
  Rb2 Rb 0.63941 0.86059 0.50000 1.00000
  Rb3 Rb 0.86059 0.36059 0.50000 1.00000
  Rb4 Rb 0.36059 0.13941 0.50000 1.00000
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