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Lu6GeTe5

Alexandria ALEX

Alex-ID: agm078475313 · Space group: C2/m (#12)

Basic Information

Formula
Lu6GeTe5
Alex-ID
agm078475313
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.01
ų
Cell a
7.3742
Å
Cell b
7.3742
Å
Cell c
7.3577
Å
α angle
80.41
°
β angle
99.59
°
γ angle
60.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu6GeTe5
Lu
6.00 · 50.0%
Ge
1.00 · 8.3%
Te
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.1493
eV/atom
Corrected total energy
-61.2429
eV
Raw total energy
-61.2429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
6.5145
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

Lu11Te4 Lu5Te6 Lu4GeTe3

Computed at

2025-01-09 14:45:16

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: agm078475313).

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 agm078475313
data_agm078475313
_cell_length_a     7.37420
_cell_length_b     7.37420
_cell_length_c     7.35771
_cell_angle_alpha  80.41399
_cell_angle_beta   99.58601
_cell_angle_gamma  60.07552
_cell_volume       327.01205
_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
  Lu1 Lu 0.38043 0.92548 0.22846 1.00000
  Lu2 Lu 0.61957 0.07452 0.77154 1.00000
  Lu3 Lu 0.92548 0.38043 0.77154 1.00000
  Lu4 Lu 0.07452 0.61957 0.22846 1.00000
  Lu5 Lu 0.77766 0.22234 0.23828 1.00000
  Lu6 Lu 0.22234 0.77766 0.76172 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.82310 0.82310 0.50000 1.00000
  Te2 Te 0.17690 0.17690 0.50000 1.00000
  Te3 Te 0.66383 0.66383 0.00000 1.00000
  Te4 Te 0.33617 0.33617 0.00000 1.00000
  Te5 Te 0.50000 0.50000 0.50000 1.00000
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