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CeSm3Au4

Alexandria ALEX

Alex-ID: agm005954331 · Space group: R-3m (#166)

Basic Information

Formula
CeSm3Au4
Alex-ID
agm005954331
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
199.95
ų
Cell a
5.2051
Å
Cell b
5.2051
Å
Cell c
9.0363
Å
α angle
73.26
°
β angle
73.26
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm3Au4
Au
4.00 · 50.0%
Sm
3.00 · 37.5%
Ce
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-0.7352
eV/atom
Corrected total energy
-39.0959
eV
Raw total energy
-39.0959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
12.3565
Total magnetisation
1.0168
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

CeSmAu2 SmAu

Computed at

2023-09-21 06:28:19.578497

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: agm005954331).

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 agm005954331
data_agm005954331
_cell_length_a     5.20509
_cell_length_b     5.20509
_cell_length_c     9.03627
_cell_angle_alpha  73.26110
_cell_angle_beta   73.26111
_cell_angle_gamma  60.00000
_cell_volume       199.95136
_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 0.87396 0.87396 0.37812 1.00000
  Au2 Au 0.37655 0.37655 0.87034 1.00000
  Au3 Au 0.12604 0.12604 0.62188 1.00000
  Au4 Au 0.62345 0.62345 0.12966 1.00000
  Sm1 Sm 0.25035 0.25035 0.24894 1.00000
  Sm2 Sm 0.74965 0.74965 0.75106 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
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