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Ac6Er2Os

Alexandria ALEX

Alex-ID: agm097748908 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ac6Er2Os
Alex-ID
agm097748908
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
368.18
ų
Cell a
5.7599
Å
Cell b
5.7599
Å
Cell c
11.0975
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Er2Os
Ac
6.00 · 66.7%
Er
2.00 · 22.2%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2071
eV/atom
Formation energy
0.1015
eV/atom
Corrected total energy
-44.0922
eV
Raw total energy
-44.0922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5192
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

Er5Os2 ErOs2 Ac

Computed at

2025-04-06 20:57:02

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: agm097748908).

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 agm097748908
data_agm097748908
_cell_length_a     5.75995
_cell_length_b     5.75995
_cell_length_c     11.09750
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       368.18136
_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
  Ac1 Ac 0.00000 0.00000 0.73637 1.00000
  Ac2 Ac 0.00000 0.00000 0.26363 1.00000
  Ac3 Ac 0.50000 0.00000 0.00000 1.00000
  Ac4 Ac 0.50000 0.00000 0.50000 1.00000
  Ac5 Ac 0.00000 0.50000 0.00000 1.00000
  Ac6 Ac 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.72823 1.00000
  Er2 Er 0.50000 0.50000 0.27177 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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