Navigation

HEAS Data Platform · Materials Science Database

RbMnTe2

Alexandria ALEX

Alex-ID: agm003620177 · Space group: Pnma (#62)

Basic Information

Formula
RbMnTe2
Alex-ID
agm003620177
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
546.90
ų
Cell a
5.2099
Å
Cell b
8.3563
Å
Cell c
12.5622
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMnTe2
Rb
4.00 · 25.0%
Mn
4.00 · 25.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-0.5338
eV/atom
Corrected total energy
-74.2223
eV
Raw total energy
-74.2223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0528
eV
DOS at Fermi level
3.6975
Total magnetisation
15.9996
μB

Additional Information

Prototype ID

ABC2_8115_spg62

Decomposition

Rb2MnTe2 MnTe2

Computed at

2022-04-14 16:20:48.880637

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: agm003620177).

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 agm003620177
data_agm003620177
_cell_length_a     5.20993
_cell_length_b     8.35627
_cell_length_c     12.56223
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       546.90379
_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 0.06226 0.83867 0.37524 1.00000
  Rb2 Rb 0.56226 0.16133 0.62476 1.00000
  Rb3 Rb 0.56226 0.66133 0.87524 1.00000
  Rb4 Rb 0.06226 0.33867 0.12476 1.00000
  Mn1 Mn 0.06269 0.06040 0.86977 1.00000
  Mn2 Mn 0.56269 0.93960 0.13023 1.00000
  Mn3 Mn 0.56269 0.43960 0.36977 1.00000
  Mn4 Mn 0.06269 0.56040 0.63023 1.00000
  Te1 Te 0.06227 0.36849 0.80162 1.00000
  Te2 Te 0.56227 0.63151 0.19838 1.00000
  Te3 Te 0.56227 0.13151 0.30162 1.00000
  Te4 Te 0.06227 0.86849 0.69838 1.00000
  Te5 Te 0.56258 0.11094 0.94516 1.00000
  Te6 Te 0.06258 0.88906 0.05484 1.00000
  Te7 Te 0.06258 0.38906 0.44516 1.00000
  Te8 Te 0.56258 0.61094 0.55484 1.00000
Get direct link