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Er6TiGe8

Alexandria ALEX

Alex-ID: agm072390645 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Er6TiGe8
Alex-ID
agm072390645
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
333.39
ų
Cell a
7.4125
Å
Cell b
7.4125
Å
Cell c
7.4125
Å
α angle
67.38
°
β angle
67.38
°
γ angle
67.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6TiGe8
Er
6.00 · 40.0%
Ti
1.00 · 6.7%
Ge
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2036
eV/atom
Formation energy
-0.5905
eV/atom
Corrected total energy
-81.0691
eV
Raw total energy
-81.0691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0298
eV
DOS at Fermi level
6.6453
Total magnetisation
2.0287
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Er3Ge4 Er2Ti3Ge4 ErGe

Computed at

2024-10-08 10:16:07.600332

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: agm072390645).

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 agm072390645
data_agm072390645
_cell_length_a     7.41250
_cell_length_b     7.41250
_cell_length_c     7.41250
_cell_angle_alpha  67.38217
_cell_angle_beta   67.38217
_cell_angle_gamma  67.38217
_cell_volume       333.38699
_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
  Er1 Er 0.16529 0.66379 0.39961 1.00000
  Er2 Er 0.39961 0.16529 0.66379 1.00000
  Er3 Er 0.66379 0.39961 0.16529 1.00000
  Er4 Er 0.83471 0.33621 0.60039 1.00000
  Er5 Er 0.60039 0.83471 0.33621 1.00000
  Er6 Er 0.33621 0.60039 0.83471 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.28638 0.28638 0.28638 1.00000
  Ge2 Ge 0.71362 0.71362 0.71362 1.00000
  Ge3 Ge 0.83998 0.02992 0.42554 1.00000
  Ge4 Ge 0.42554 0.83998 0.02992 1.00000
  Ge5 Ge 0.02992 0.42554 0.83998 1.00000
  Ge6 Ge 0.16002 0.97008 0.57446 1.00000
  Ge7 Ge 0.57446 0.16002 0.97008 1.00000
  Ge8 Ge 0.97008 0.57446 0.16002 1.00000
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