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CeEr5Au6

Alexandria ALEX

Alex-ID: agm006106948 · Space group: Immm (#71)

Basic Information

Formula
CeEr5Au6
Alex-ID
agm006106948
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
278.59
ų
Cell a
5.0873
Å
Cell b
7.1476
Å
Cell c
8.8285
Å
α angle
113.88
°
β angle
106.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeEr5Au6
Au
6.00 · 50.0%
Ce
1.00 · 8.3%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
-0.8241
eV/atom
Corrected total energy
-58.3010
eV
Raw total energy
-58.3010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
12.4386
Total magnetisation
0.9103
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

ErAu CeAu

Computed at

2023-08-23 22:47:29.015570

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: agm006106948).

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 agm006106948
data_agm006106948
_cell_length_a     5.08734
_cell_length_b     7.14760
_cell_length_c     8.82852
_cell_angle_alpha  113.87845
_cell_angle_beta   106.74509
_cell_angle_gamma  90.00080
_cell_volume       278.59451
_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
  Au1 Au 0.82879 0.57018 0.65757 1.00000
  Au2 Au 0.82878 0.08739 0.65757 1.00000
  Au3 Au 0.50006 0.73406 1.00000 1.00000
  Au4 Au 0.49994 0.26594 0.00000 1.00000
  Au5 Au 0.17122 0.91261 0.34243 1.00000
  Au6 Au 0.17121 0.42982 0.34243 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.66471 0.16471 0.32941 1.00000
  Er2 Er 0.33161 0.33161 0.66322 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.66839 0.66839 0.33678 1.00000
  Er5 Er 0.33529 0.83529 0.67059 1.00000
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