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CeSmAu3

Alexandria ALEX

Alex-ID: agm005896367 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CeSmAu3
Alex-ID
agm005896367
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
244.70
ų
Cell a
3.6684
Å
Cell b
4.6792
Å
Cell c
14.3731
Å
α angle
90.00
°
β angle
97.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSmAu3
Ce
2.00 · 20.0%
Sm
2.00 · 20.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
-0.7237
eV/atom
Corrected total energy
-48.2157
eV
Raw total energy
-48.2156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
19.1659
Total magnetisation
2.0433
μB

Additional Information

Prototype ID

ABC3_4829_spg63

Decomposition

SmAu2 Ce7Au10 SmAu

Computed at

2023-07-03 06:14:07.973741

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: agm005896367).

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 agm005896367
data_agm005896367
_cell_length_a     3.66842
_cell_length_b     4.67921
_cell_length_c     14.37309
_cell_angle_alpha  90.00000
_cell_angle_beta   97.33175
_cell_angle_gamma  90.00000
_cell_volume       244.70119
_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 0.92761 0.75000 0.85522 1.00000
  Ce2 Ce 0.07239 0.25000 0.14478 1.00000
  Sm1 Sm 0.20565 0.75000 0.41130 1.00000
  Sm2 Sm 0.79435 0.25000 0.58870 1.00000
  Au1 Au 0.62115 0.75000 0.24229 1.00000
  Au2 Au 0.37885 0.25000 0.75771 1.00000
  Au3 Au 0.52494 0.75000 0.04987 1.00000
  Au4 Au 0.47506 0.25000 0.95013 1.00000
  Au5 Au 0.68252 0.25000 0.36504 1.00000
  Au6 Au 0.31748 0.75000 0.63496 1.00000
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