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Rb5MnTe5

Alexandria ALEX

Alex-ID: agm003673512 · Space group: C2/m (#12)

Basic Information

Formula
Rb5MnTe5
Alex-ID
agm003673512
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
523.83
ų
Cell a
7.0962
Å
Cell b
8.9347
Å
Cell c
9.6037
Å
α angle
108.64
°
β angle
90.00
°
γ angle
113.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5MnTe5
Rb
5.00 · 45.5%
Mn
1.00 · 9.1%
Te
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2310
eV/atom
Formation energy
-0.5756
eV/atom
Corrected total energy
-36.0472
eV
Raw total energy
-36.0472
eV

Electronic Structure

Indirect band gap
0.0362
eV
Direct band gap
0.0362
eV
DOS at Fermi level
7.5576
Total magnetisation
3.8456
μB

Additional Information

Prototype ID

AB5C5_40_spg12

Decomposition

Rb2MnTe2 RbTe

Computed at

2022-04-09 15:33:58.817366

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: agm003673512).

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 agm003673512
data_agm003673512
_cell_length_a     7.09616
_cell_length_b     8.93475
_cell_length_c     9.60366
_cell_angle_alpha  108.64348
_cell_angle_beta   90.00000
_cell_angle_gamma  113.39763
_cell_volume       523.83008
_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 0.69884 0.39768 0.30241 1.00000
  Rb2 Rb 0.66222 0.32444 0.83373 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.33778 0.67556 0.16627 1.00000
  Rb5 Rb 0.30116 0.60232 0.69759 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.87651 0.75303 0.12074 1.00000
  Te2 Te 0.86871 0.73742 0.73289 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
  Te4 Te 0.13129 0.26258 0.26711 1.00000
  Te5 Te 0.12349 0.24697 0.87926 1.00000
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