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Ce2SmAu3

Alexandria ALEX

Alex-ID: agm035952968 · Space group: Cmmm (#65)

Basic Information

Formula
Ce2SmAu3
Alex-ID
agm035952968
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
150.41
ų
Cell a
8.3667
Å
Cell b
8.3667
Å
Cell c
3.6368
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2SmAu3
Ce
2.00 · 33.3%
Sm
1.00 · 16.7%
Au
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0429
eV/atom
Formation energy
-0.6545
eV/atom
Corrected total energy
-30.3506
eV
Raw total energy
-30.3506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
15.3711
Total magnetisation
2.3322
μB

Additional Information

Prototype ID

AB2C3_4640_spg44

Decomposition

CeSmAu2 CeAu

Computed at

2025-04-13 15:33:59

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: agm035952968).

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 agm035952968
data_agm035952968
_cell_length_a     8.36667
_cell_length_b     8.36667
_cell_length_c     3.63676
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.78354
_cell_volume       150.41416
_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 0.32950 0.67050 0.00000 1.00000
  Ce2 Ce 0.67050 0.32950 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.83955 0.16045 0.50000 1.00000
  Au2 Au 0.50000 0.50000 0.50000 1.00000
  Au3 Au 0.16045 0.83955 0.50000 1.00000
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