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LuTiGe3

Alexandria ALEX

Alex-ID: agm002191102 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
LuTiGe3
Alex-ID
agm002191102
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
191.62
ų
Cell a
5.7492
Å
Cell b
6.2037
Å
Cell c
6.2037
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuTiGe3
Ge
6.00 · 60.0%
Lu
2.00 · 20.0%
Ti
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1022
eV/atom
Formation energy
-0.4939
eV/atom
Corrected total energy
-57.4747
eV
Raw total energy
-57.4747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2236
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_12_spg194

Decomposition

LuGe2 TiGe2 Lu2Ti3Ge4

Computed at

2018-06-10 09:21:59

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: agm002191102).

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 agm002191102
data_agm002191102
_cell_length_a     5.74917
_cell_length_b     6.20368
_cell_length_c     6.20368
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.61698
_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
  Ge1 Ge 0.75000 0.80245 0.60490 1.00000
  Ge2 Ge 0.25000 0.19755 0.80245 1.00000
  Ge3 Ge 0.75000 0.80245 0.19755 1.00000
  Ge4 Ge 0.25000 0.19755 0.39510 1.00000
  Ge5 Ge 0.25000 0.60490 0.80245 1.00000
  Ge6 Ge 0.75000 0.39510 0.19755 1.00000
  Lu1 Lu 0.75000 0.33333 0.66667 1.00000
  Lu2 Lu 0.25000 0.66667 0.33333 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
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