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Er6TiCu

Alexandria ALEX

Alex-ID: agm013156232 · Space group: P-31m (#162)

Alexandria Database API

Basic Information

Formula
Er6TiCu
Alex-ID
agm013156232
Elements
3
Sites
8
Space group
P-31m (#162)
Crystal system
trigonal
Volume
214.58
ų
Cell a
6.4934
Å
Cell b
6.4934
Å
Cell c
5.8764
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6TiCu
Er
6.00 · 75.0%
Ti
1.00 · 12.5%
Cu
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1773
eV/atom
Formation energy
0.1144
eV/atom
Corrected total energy
-38.5165
eV
Raw total energy
-38.5165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7820
Total magnetisation
1.8120
μB

Additional Information

Prototype ID

ABC6_156_spg38

Decomposition

Er Ti ErCu

Computed at

2024-07-14 03:30:35.047460

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: agm013156232).

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 agm013156232
data_agm013156232
_cell_length_a     6.49339
_cell_length_b     6.49339
_cell_length_c     5.87637
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       214.57648
_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 0.62014 0.00000 0.24647 1.00000
  Er2 Er 0.37986 0.37986 0.24647 1.00000
  Er3 Er 0.62014 0.62014 0.75353 1.00000
  Er4 Er 0.37986 0.00000 0.75353 1.00000
  Er5 Er 0.00000 0.62014 0.24647 1.00000
  Er6 Er 0.00000 0.37986 0.75353 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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