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Rb2ScMnTe4

Alexandria ALEX

Alex-ID: agm004870541 · Space group: Imma (#74)

Basic Information

Formula
Rb2ScMnTe4
Alex-ID
agm004870541
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
542.55
ų
Cell a
9.2199
Å
Cell b
9.2199
Å
Cell c
8.9593
Å
α angle
119.07
°
β angle
119.07
°
γ angle
92.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ScMnTe4
Rb
4.00 · 25.0%
Sc
2.00 · 12.5%
Mn
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1341
eV/atom
Formation energy
-0.7628
eV/atom
Corrected total energy
-72.2101
eV
Raw total energy
-72.2101
eV

Electronic Structure

Indirect band gap
0.0372
eV
Direct band gap
0.0372
eV
DOS at Fermi level
3.8699
Total magnetisation
8.0090
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

RbScTe2 Rb2MnTe2 MnTe2

Computed at

2022-07-20 04:45:05.416132

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: agm004870541).

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 agm004870541
data_agm004870541
_cell_length_a     9.21992
_cell_length_b     9.21993
_cell_length_c     8.95930
_cell_angle_alpha  119.06822
_cell_angle_beta   119.06829
_cell_angle_gamma  92.28502
_cell_volume       542.55062
_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 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.50000 0.50000 1.00000 1.00000
  Sc1 Sc 0.00000 0.50000 0.00001 1.00000
  Sc2 Sc 1.00000 0.50000 0.49999 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.99999 0.00000 1.00000 1.00000
  Te1 Te 0.19737 0.72350 0.96044 1.00000
  Te2 Te 0.77649 0.30264 0.53956 1.00000
  Te3 Te 0.22351 0.69735 0.46044 1.00000
  Te4 Te 0.80265 0.27650 0.03956 1.00000
  Te5 Te 0.76929 0.73065 0.94303 1.00000
  Te6 Te 0.76935 0.73071 0.55697 1.00000
  Te7 Te 0.23065 0.26930 0.44303 1.00000
  Te8 Te 0.23070 0.26935 0.05697 1.00000
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