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Rb2Mn3Te4

Alexandria ALEX

Alex-ID: agm005263663 · Space group: Ibam (#72)

Basic Information

Formula
Rb2Mn3Te4
Alex-ID
agm005263663
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
642.38
ų
Cell a
10.4942
Å
Cell b
10.4942
Å
Cell c
10.4942
Å
α angle
143.61
°
β angle
104.32
°
γ angle
87.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Mn3Te4
Rb
4.00 · 22.2%
Mn
6.00 · 33.3%
Te
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.4745
eV/atom
Corrected total energy
-92.5625
eV
Raw total energy
-92.5625
eV

Electronic Structure

Indirect band gap
0.1471
eV
Direct band gap
0.1471
eV
DOS at Fermi level
0.8515
Total magnetisation
30.0579
μB

Additional Information

Prototype ID

A2B3C4_0_spg72

Decomposition

Rb3(Mn5Te8)4 Rb2MnTe2 Mn

Computed at

2023-05-07 15:03:19.854151

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: agm005263663).

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 agm005263663
data_agm005263663
_cell_length_a     10.49418
_cell_length_b     10.49418
_cell_length_c     10.49418
_cell_angle_alpha  143.60638
_cell_angle_beta   104.31802
_cell_angle_gamma  87.00415
_cell_volume       642.38462
_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 0.87537 0.26338 0.13875 1.00000
  Rb2 Rb 0.12463 0.73662 0.86125 1.00000
  Rb3 Rb 0.37537 0.23662 0.61200 1.00000
  Rb4 Rb 0.62463 0.76338 0.38800 1.00000
  Mn1 Mn 0.75000 0.75000 0.00000 1.00000
  Mn2 Mn 0.25000 0.25000 0.00000 1.00000
  Mn3 Mn 0.48698 0.75000 0.73698 1.00000
  Mn4 Mn 0.51302 0.25000 0.26302 1.00000
  Mn5 Mn 0.01302 0.75000 0.26302 1.00000
  Mn6 Mn 0.98698 0.25000 0.73698 1.00000
  Te1 Te 0.51471 0.87475 0.10058 1.00000
  Te2 Te 0.48529 0.12525 0.89942 1.00000
  Te3 Te 0.77417 0.41412 0.89942 1.00000
  Te4 Te 0.72583 0.62525 0.63995 1.00000
  Te5 Te 0.22583 0.58588 0.10058 1.00000
  Te6 Te 0.27417 0.37475 0.36005 1.00000
  Te7 Te 0.98529 0.08588 0.36005 1.00000
  Te8 Te 0.01471 0.91412 0.63995 1.00000
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