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Rb(MnTe2)2

Alexandria ALEX

Alex-ID: agm096135926 · Space group: P2/m (#10)

Basic Information

Formula
Rb(MnTe2)2
Alex-ID
agm096135926
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
239.76
ų
Cell a
3.9703
Å
Cell b
8.9709
Å
Cell c
6.7321
Å
α angle
90.64
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(MnTe2)2
Rb
1.00 · 14.3%
Mn
2.00 · 28.6%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-0.3877
eV/atom
Corrected total energy
-34.5870
eV
Raw total energy
-34.5870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
3.6777
Total magnetisation
7.1027
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

Rb2MnTe2 MnTe2

Computed at

2025-04-10 22:24:38

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: agm096135926).

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 agm096135926
data_agm096135926
_cell_length_a     3.97034
_cell_length_b     8.97085
_cell_length_c     6.73208
_cell_angle_alpha  90.64170
_cell_angle_beta   89.99829
_cell_angle_gamma  90.00418
_cell_volume       239.76382
_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 0.00001 0.50000 0.00019 1.00000
  Mn1 Mn 0.00001 0.00001 0.99995 1.00000
  Mn2 Mn 0.49999 0.99999 0.49998 1.00000
  Te1 Te 0.50002 0.17196 0.83690 1.00000
  Te2 Te 0.99996 0.82753 0.66026 1.00000
  Te3 Te 0.00002 0.17244 0.33970 1.00000
  Te4 Te 0.49999 0.82808 0.16302 1.00000
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