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Er8PtAu4

Alexandria ALEX

Alex-ID: agm097793262 · Space group: Pm (#6)

Basic Information

Formula
Er8PtAu4
Alex-ID
agm097793262
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
335.32
ų
Cell a
4.7597
Å
Cell b
8.8457
Å
Cell c
9.8860
Å
α angle
53.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8PtAu4
Er
8.00 · 61.5%
Pt
1.00 · 7.7%
Au
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1060
eV/atom
Formation energy
-0.6971
eV/atom
Corrected total energy
-64.7627
eV
Raw total energy
-64.7627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
12.0966
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_240_spg12

Decomposition

Er2Au Er2Pt ErAu

Computed at

2025-06-15 07:31:10

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: agm097793262).

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 agm097793262
data_agm097793262
_cell_length_a     4.75974
_cell_length_b     8.84566
_cell_length_c     9.88597
_cell_angle_alpha  53.66952
_cell_angle_beta   89.99523
_cell_angle_gamma  89.99572
_cell_volume       335.31967
_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 0.69227 0.29448 0.13423 1.00000
  Er2 Er 0.69225 0.66245 0.19275 1.00000
  Er3 Er 0.69234 0.62722 0.58384 1.00000
  Er4 Er 0.69224 0.12942 0.72866 1.00000
  Er5 Er 0.19227 0.91942 0.27906 1.00000
  Er6 Er 0.19228 0.26805 0.41162 1.00000
  Er7 Er 0.19226 0.29705 0.87578 1.00000
  Er8 Er 0.19230 0.80913 0.71677 1.00000
  Pt1 Pt 0.69231 0.04880 0.05365 1.00000
  Au1 Au 0.19234 0.91153 0.95527 1.00000
  Au2 Au 0.19229 0.51102 0.05959 1.00000
  Au3 Au 0.19246 0.50825 0.50981 1.00000
  Au4 Au 0.69237 0.01316 0.49897 1.00000
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