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Rb2TmMnTe4

Alexandria ALEX

Alex-ID: agm004870554 · Space group: Imma (#74)

Basic Information

Formula
Rb2TmMnTe4
Alex-ID
agm004870554
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
565.06
ų
Cell a
9.3431
Å
Cell b
9.3431
Å
Cell c
9.1703
Å
α angle
119.39
°
β angle
119.39
°
γ angle
92.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TmMnTe4
Rb
4.00 · 25.0%
Tm
2.00 · 12.5%
Mn
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1420
eV/atom
Formation energy
-0.8151
eV/atom
Corrected total energy
-69.3271
eV
Raw total energy
-69.3271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
3.9329
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

RbTmTe2 Rb2MnTe2 MnTe2

Computed at

2022-07-17 05:32:51.464114

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: agm004870554).

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 agm004870554
data_agm004870554
_cell_length_a     9.34309
_cell_length_b     9.34309
_cell_length_c     9.17029
_cell_angle_alpha  119.39111
_cell_angle_beta   119.39119
_cell_angle_gamma  92.20643
_cell_volume       565.05867
_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
  Tm1 Tm 0.00000 0.50000 0.00001 1.00000
  Tm2 Tm 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 0.20527 0.73114 0.96820 1.00000
  Te2 Te 0.76886 0.29474 0.53180 1.00000
  Te3 Te 0.23114 0.70525 0.46820 1.00000
  Te4 Te 0.79475 0.26886 0.03180 1.00000
  Te5 Te 0.76571 0.73428 0.93951 1.00000
  Te6 Te 0.76571 0.73429 0.56049 1.00000
  Te7 Te 0.23428 0.26572 0.43951 1.00000
  Te8 Te 0.23428 0.26572 0.06049 1.00000
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