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Er6Ag3Os2Au

Alexandria ALEX

Alex-ID: agm040652329 · Space group: P2/m (#10)

Basic Information

Formula
Er6Ag3Os2Au
Alex-ID
agm040652329
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
264.35
ų
Cell a
8.1263
Å
Cell b
3.4019
Å
Cell c
10.1814
Å
α angle
90.00
°
β angle
110.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Ag3Os2Au
Er
6.00 · 50.0%
Ag
3.00 · 25.0%
Os
2.00 · 16.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-0.4342
eV/atom
Corrected total energy
-66.8783
eV
Raw total energy
-66.8783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
6.6050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_182_spg12

Decomposition

Er2AgAu Er2AgOs

Computed at

2025-01-17 15:26:53

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: agm040652329).

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 agm040652329
data_agm040652329
_cell_length_a     8.12633
_cell_length_b     3.40193
_cell_length_c     10.18139
_cell_angle_alpha  90.00000
_cell_angle_beta   110.08649
_cell_angle_gamma  90.00000
_cell_volume       264.34601
_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 0.66633 0.00000 0.89898 1.00000
  Er2 Er 0.35081 0.00000 0.57498 1.00000
  Er3 Er 0.33367 0.00000 0.10102 1.00000
  Er4 Er 0.02708 0.00000 0.25403 1.00000
  Er5 Er 0.97292 0.00000 0.74597 1.00000
  Er6 Er 0.64919 0.00000 0.42502 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.67644 0.50000 0.16819 1.00000
  Ag3 Ag 0.32356 0.50000 0.83181 1.00000
  Os1 Os 0.66425 0.50000 0.66563 1.00000
  Os2 Os 0.33575 0.50000 0.33437 1.00000
  Au1 Au 0.00000 0.50000 0.00000 1.00000
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