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Ce2SbAu

Alexandria ALEX

Alex-ID: agm005758177 · Space group: Cmcm (#63)

Basic Information

Formula
Ce2SbAu
Alex-ID
agm005758177
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
234.39
ų
Cell a
12.2192
Å
Cell b
12.2192
Å
Cell c
4.6375
Å
α angle
90.00
°
β angle
90.00
°
γ angle
160.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2SbAu
Ce
4.00 · 50.0%
Sb
2.00 · 25.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
-0.7546
eV/atom
Corrected total energy
-44.5720
eV
Raw total energy
-44.5720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
27.2407
Total magnetisation
4.0009
μB

Additional Information

Prototype ID

ABC2_2711_spg63

Decomposition

Ce7Au10 Ce5Sb3Au CeSb

Computed at

2023-07-15 14:38:24.644778

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: agm005758177).

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 agm005758177
data_agm005758177
_cell_length_a     12.21922
_cell_length_b     12.21922
_cell_length_c     4.63752
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  160.21372
_cell_volume       234.39448
_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 0.32140 0.67860 0.75000 1.00000
  Ce2 Ce 0.67860 0.32140 0.25000 1.00000
  Ce3 Ce 0.06080 0.93920 0.75000 1.00000
  Ce4 Ce 0.93920 0.06080 0.25000 1.00000
  Sb1 Sb 0.80977 0.19023 0.25000 1.00000
  Sb2 Sb 0.19023 0.80977 0.75000 1.00000
  Au1 Au 0.54195 0.45805 0.25000 1.00000
  Au2 Au 0.45805 0.54195 0.75000 1.00000
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