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Ce6ErOs4

Alexandria ALEX

Alex-ID: agm003662618 · Space group: I-42m (#121)

Basic Information

Formula
Ce6ErOs4
Alex-ID
agm003662618
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
278.71
ų
Cell a
7.3491
Å
Cell b
7.3491
Å
Cell c
7.3491
Å
α angle
89.22
°
β angle
120.45
°
γ angle
120.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6ErOs4
Ce
6.00 · 54.5%
Er
1.00 · 9.1%
Os
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1443
eV/atom
Formation energy
-0.0748
eV/atom
Corrected total energy
-85.9083
eV
Raw total energy
-85.9083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.7784
Total magnetisation
-0.0020
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Ce(ErOs)2 Ce7Os3 ErOs2

Computed at

2022-04-08 11:19:56.736843

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: agm003662618).

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 agm003662618
data_agm003662618
_cell_length_a     7.34907
_cell_length_b     7.34907
_cell_length_c     7.34907
_cell_angle_alpha  89.21871
_cell_angle_beta   120.45210
_cell_angle_gamma  120.45210
_cell_volume       278.71475
_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
  Ce1 Ce 1.00000 0.87638 0.54051 1.00000
  Ce2 Ce 1.00000 0.54051 0.87638 1.00000
  Ce3 Ce 0.66413 0.12362 0.12362 1.00000
  Ce4 Ce 0.50000 0.00000 0.50000 1.00000
  Ce5 Ce 0.33587 0.45949 0.45949 1.00000
  Ce6 Ce 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Os1 Os 1.00000 0.23202 0.63266 1.00000
  Os2 Os 0.59936 0.36734 0.36734 1.00000
  Os3 Os 1.00000 0.63266 0.23202 1.00000
  Os4 Os 0.40064 0.76798 0.76798 1.00000
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