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Er8OsPt2

Alexandria ALEX

Alex-ID: agm005933992 · Space group: Cm (#8)

Basic Information

Formula
Er8OsPt2
Alex-ID
agm005933992
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
290.56
ų
Cell a
5.8520
Å
Cell b
7.5544
Å
Cell c
7.5544
Å
α angle
112.75
°
β angle
100.58
°
γ angle
100.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8OsPt2
Os
1.00 · 9.1%
Pt
2.00 · 18.2%
Er
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1409
eV/atom
Formation energy
-0.4961
eV/atom
Corrected total energy
-65.3663
eV
Raw total energy
-65.3663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0371
eV
DOS at Fermi level
10.9020
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C8_1400_spg5

Decomposition

Er2Pt Er3Os Er

Computed at

2023-10-13 11:04:42.246214

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: agm005933992).

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 agm005933992
data_agm005933992
_cell_length_a     5.85203
_cell_length_b     7.55437
_cell_length_c     7.55437
_cell_angle_alpha  112.74903
_cell_angle_beta   100.58136
_cell_angle_gamma  100.58136
_cell_volume       290.55966
_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
  Os1 Os 0.14847 0.00072 0.00072 1.00000
  Pt1 Pt 0.49000 0.69391 0.31945 1.00000
  Pt2 Pt 0.49000 0.31945 0.69391 1.00000
  Er1 Er 0.57548 0.33381 0.08069 1.00000
  Er2 Er 0.57548 0.08069 0.33381 1.00000
  Er3 Er 0.16715 0.35585 0.35585 1.00000
  Er4 Er 0.98959 0.21262 0.78717 1.00000
  Er5 Er 0.98959 0.78717 0.21262 1.00000
  Er6 Er 0.81166 0.64926 0.64926 1.00000
  Er7 Er 0.38112 0.92679 0.67367 1.00000
  Er8 Er 0.38112 0.67367 0.92679 1.00000
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