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Er6MgOs2

Alexandria ALEX

Alex-ID: agm005807311 · Space group: Immm (#71)

Basic Information

Formula
Er6MgOs2
Alex-ID
agm005807311
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
463.31
ų
Cell a
8.4670
Å
Cell b
8.4670
Å
Cell c
8.4670
Å
α angle
103.35
°
β angle
112.37
°
γ angle
112.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6MgOs2
Er
12.00 · 66.7%
Mg
2.00 · 11.1%
Os
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-0.2277
eV/atom
Corrected total energy
-106.9603
eV
Raw total energy
-106.9603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
17.0750
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Er6Mg5Os Er2Mg2Os Er3Os

Computed at

2023-07-08 16:59:05.332053

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: agm005807311).

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 agm005807311
data_agm005807311
_cell_length_a     8.46697
_cell_length_b     8.46697
_cell_length_c     8.46697
_cell_angle_alpha  103.34634
_cell_angle_beta   112.37209
_cell_angle_gamma  112.86389
_cell_volume       463.30825
_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 0.53229 0.71655 0.81574 1.00000
  Er2 Er 0.46771 0.28345 0.18426 1.00000
  Er3 Er 0.09919 0.28345 0.81574 1.00000
  Er4 Er 0.90081 0.71655 0.18426 1.00000
  Er5 Er 0.79302 0.75639 0.54941 1.00000
  Er6 Er 0.20698 0.24361 0.45059 1.00000
  Er7 Er 0.20698 0.75639 0.96337 1.00000
  Er8 Er 0.79302 0.24361 0.03663 1.00000
  Er9 Er 0.68332 0.35287 0.66955 1.00000
  Er10 Er 0.31668 0.64713 0.33045 1.00000
  Er11 Er 0.31668 0.98623 0.66955 1.00000
  Er12 Er 0.68332 0.01377 0.33045 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.37701 0.87701 1.00000
  Os2 Os 0.50000 0.62299 0.12299 1.00000
  Os3 Os 0.68451 0.00000 0.68451 1.00000
  Os4 Os 0.31549 1.00000 0.31549 1.00000
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