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RbTm2CuTe4

Alexandria ALEX

Alex-ID: agm004778656 · Space group: Cmcm (#63)

Basic Information

Formula
RbTm2CuTe4
Alex-ID
agm004778656
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
511.76
ų
Cell a
4.3719
Å
Cell b
7.9028
Å
Cell c
15.4133
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTm2CuTe4
Rb
2.00 · 12.5%
Tm
4.00 · 25.0%
Cu
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-1.0933
eV/atom
Corrected total energy
-70.7666
eV
Raw total energy
-70.7666
eV

Electronic Structure

Indirect band gap
0.6594
eV
Direct band gap
0.9159
eV
DOS at Fermi level
-0.0508
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

RbTmTe2 RbTm3Te5 Cu CuTe

Computed at

2022-07-13 15:29:10.884600

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: agm004778656).

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 agm004778656
data_agm004778656
_cell_length_a     4.37186
_cell_length_b     7.90284
_cell_length_c     15.41334
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.05742
_cell_volume       511.75508
_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 0.11420 0.22840 0.75000 1.00000
  Rb2 Rb 0.88580 0.77160 0.25000 1.00000
  Tm1 Tm 0.36675 0.73349 0.56522 1.00000
  Tm2 Tm 0.63325 0.26651 0.06522 1.00000
  Tm3 Tm 0.63325 0.26651 0.43478 1.00000
  Tm4 Tm 0.36675 0.73349 0.93478 1.00000
  Cu1 Cu 0.83741 0.67481 0.75000 1.00000
  Cu2 Cu 0.16259 0.32519 0.25000 1.00000
  Te1 Te 0.26311 0.52622 0.10867 1.00000
  Te2 Te 0.73689 0.47378 0.60867 1.00000
  Te3 Te 0.73689 0.47378 0.89133 1.00000
  Te4 Te 0.26311 0.52622 0.39133 1.00000
  Te5 Te 0.00000 0.00000 0.50000 1.00000
  Te6 Te 0.00000 0.00000 0.00000 1.00000
  Te7 Te 0.43264 0.86527 0.75000 1.00000
  Te8 Te 0.56736 0.13473 0.25000 1.00000
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