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Er4OsPd

Alexandria ALEX

Alex-ID: agm005809777 · Space group: C2/c (#15)

Basic Information

Formula
Er4OsPd
Alex-ID
agm005809777
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
300.33
ų
Cell a
6.2119
Å
Cell b
7.3523
Å
Cell c
7.3523
Å
α angle
112.66
°
β angle
97.85
°
γ angle
97.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4OsPd
Er
8.00 · 66.7%
Os
2.00 · 16.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0348
eV/atom
Formation energy
-0.4790
eV/atom
Corrected total energy
-75.0958
eV
Raw total energy
-75.0958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
9.8658
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_180_spg2

Decomposition

Er3Os ErPd

Computed at

2023-07-31 01:39:04.957109

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: agm005809777).

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 agm005809777
data_agm005809777
_cell_length_a     6.21187
_cell_length_b     7.35231
_cell_length_c     7.35231
_cell_angle_alpha  112.65635
_cell_angle_beta   97.85188
_cell_angle_gamma  97.85188
_cell_volume       300.32531
_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 0.92904 0.62845 0.77254 1.00000
  Er2 Er 0.03554 0.92512 0.27654 1.00000
  Er3 Er 0.57096 0.22746 0.37155 1.00000
  Er4 Er 0.46446 0.72346 0.07488 1.00000
  Er5 Er 0.53554 0.27654 0.92512 1.00000
  Er6 Er 0.42904 0.77254 0.62845 1.00000
  Er7 Er 0.96446 0.07488 0.72346 1.00000
  Er8 Er 0.07096 0.37155 0.22746 1.00000
  Os1 Os 0.25000 0.99984 0.00016 1.00000
  Os2 Os 0.75000 0.00016 0.99984 1.00000
  Pd1 Pd 0.75000 0.62831 0.37169 1.00000
  Pd2 Pd 0.25000 0.37169 0.62831 1.00000
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