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ErTm5Au6

Alexandria ALEX

Alex-ID: agm006106901 · Space group: Immm (#71)

Basic Information

Formula
ErTm5Au6
Alex-ID
agm006106901
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
269.81
ų
Cell a
5.0185
Å
Cell b
8.7172
Å
Cell c
8.7172
Å
α angle
120.14
°
β angle
106.67
°
γ angle
106.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm5Au6
Tm
5.00 · 41.7%
Au
6.00 · 50.0%
Er
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-0.8909
eV/atom
Corrected total energy
-57.2750
eV
Raw total energy
-57.2750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
5.3419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

TmAu ErAu

Computed at

2023-08-26 09:29:08.228179

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: agm006106901).

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 agm006106901
data_agm006106901
_cell_length_a     5.01852
_cell_length_b     8.71723
_cell_length_c     8.71723
_cell_angle_alpha  120.14065
_cell_angle_beta   106.67311
_cell_angle_gamma  106.67310
_cell_volume       269.81371
_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
  Tm1 Tm 0.50000 0.16651 0.83350 1.00000
  Tm2 Tm 0.00000 0.33322 0.66679 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  Tm4 Tm 1.00000 0.66678 0.33321 1.00000
  Tm5 Tm 0.50000 0.83349 0.16650 1.00000
  Au1 Au 0.25100 0.08378 0.41814 1.00000
  Au2 Au 0.74900 0.58186 0.91622 1.00000
  Au3 Au 0.75190 0.25185 0.25185 1.00000
  Au4 Au 0.24810 0.74815 0.74815 1.00000
  Au5 Au 0.25100 0.41814 0.08378 1.00000
  Au6 Au 0.74900 0.91622 0.58186 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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