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HEAS Data Platform · Materials Science Database

Er6NiAg3Os2

Alexandria ALEX

Alex-ID: agm044841941 · Space group: C2/m (#12)

Basic Information

Formula
Er6NiAg3Os2
Alex-ID
agm044841941
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.60
ų
Cell a
7.6657
Å
Cell b
7.6657
Å
Cell c
8.7301
Å
α angle
58.30
°
β angle
121.70
°
γ angle
143.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6NiAg3Os2
Er
6.00 · 50.0%
Ni
1.00 · 8.3%
Ag
3.00 · 25.0%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-0.3610
eV/atom
Corrected total energy
-68.5057
eV
Raw total energy
-68.5057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2994
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Er4Ag3Os Er2AgOs ErNi

Computed at

2025-02-07 11:19:56

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: agm044841941).

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 agm044841941
data_agm044841941
_cell_length_a     7.66569
_cell_length_b     7.66569
_cell_length_c     8.73007
_cell_angle_alpha  58.29932
_cell_angle_beta   121.70068
_cell_angle_gamma  143.07099
_cell_volume       256.60249
_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 0.92470 0.07530 0.27523 1.00000
  Er2 Er 0.74249 0.25751 0.72436 1.00000
  Er3 Er 0.07530 0.92470 0.72477 1.00000
  Er4 Er 0.59245 0.40755 0.27523 1.00000
  Er5 Er 0.25751 0.74249 0.27564 1.00000
  Er6 Er 0.40755 0.59245 0.72477 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.66613 0.33387 0.99696 1.00000
  Ag2 Ag 0.33387 0.66613 0.00304 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.83475 0.16525 0.50018 1.00000
  Os2 Os 0.16525 0.83475 0.49982 1.00000
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