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Er4TlPdRu2

Alexandria ALEX

Alex-ID: agm004791925 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Er4TlPdRu2
Alex-ID
agm004791925
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
170.61
ų
Cell a
4.9280
Å
Cell b
4.9280
Å
Cell c
8.5967
Å
α angle
73.34
°
β angle
73.34
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4TlPdRu2
Er
4.00 · 50.0%
Tl
1.00 · 12.5%
Pd
1.00 · 12.5%
Ru
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0980
eV/atom
Formation energy
-0.4811
eV/atom
Corrected total energy
-48.2114
eV
Raw total energy
-48.2114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Er2PdRu Er3Tl2Ru Er3TlRu2

Computed at

2022-07-19 13:18:23.853203

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: agm004791925).

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 agm004791925
data_agm004791925
_cell_length_a     4.92799
_cell_length_b     4.92799
_cell_length_c     8.59674
_cell_angle_alpha  73.34430
_cell_angle_beta   73.34430
_cell_angle_gamma  60.00000
_cell_volume       170.61323
_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 0.38125 0.38125 0.85625 1.00000
  Er2 Er 0.87064 0.87064 0.38809 1.00000
  Er3 Er 0.12936 0.12936 0.61191 1.00000
  Er4 Er 0.61875 0.61875 0.14375 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.75026 0.75026 0.74921 1.00000
  Ru2 Ru 0.24974 0.24974 0.25079 1.00000
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