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Rb3Nd2TmTe6

Alexandria ALEX

Alex-ID: agm033406086 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Nd2TmTe6
Alex-ID
agm033406086
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
470.17
ų
Cell a
11.0741
Å
Cell b
11.0741
Å
Cell c
10.0809
Å
α angle
70.00
°
β angle
70.00
°
γ angle
23.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Nd2TmTe6
Rb
3.00 · 25.0%
Nd
2.00 · 16.7%
Tm
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-1.3871
eV/atom
Corrected total energy
-52.4148
eV
Raw total energy
-52.4148
eV

Electronic Structure

Indirect band gap
1.2789
eV
Direct band gap
1.3665
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

RbNdTe2 RbTmTe2

Computed at

2024-11-08 18:29:32.148648

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: agm033406086).

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 agm033406086
data_agm033406086
_cell_length_a     11.07414
_cell_length_b     11.07414
_cell_length_c     10.08091
_cell_angle_alpha  69.99628
_cell_angle_beta   69.99628
_cell_angle_gamma  23.94985
_cell_volume       470.17002
_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 0.50000 0.00000 1.00000
  Rb2 Rb 0.16808 0.16808 0.66579 1.00000
  Rb3 Rb 0.83192 0.83192 0.33421 1.00000
  Nd1 Nd 0.16504 0.16504 0.16900 1.00000
  Nd2 Nd 0.83496 0.83496 0.83100 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.65229 0.65229 0.39726 1.00000
  Te2 Te 0.32341 0.32341 0.05954 1.00000
  Te3 Te 0.34771 0.34771 0.60274 1.00000
  Te4 Te 0.99233 0.99233 0.71379 1.00000
  Te5 Te 0.00767 0.00767 0.28621 1.00000
  Te6 Te 0.67659 0.67659 0.94046 1.00000
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