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Sm3ErAu3

Alexandria ALEX

Alex-ID: agm003545293 · Space group: C2/m (#12)

Basic Information

Formula
Sm3ErAu3
Alex-ID
agm003545293
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.94
ų
Cell a
7.2539
Å
Cell b
7.2539
Å
Cell c
7.2896
Å
α angle
91.00
°
β angle
91.00
°
γ angle
96.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3ErAu3
Sm
6.00 · 42.9%
Er
2.00 · 14.3%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1240
eV/atom
Formation energy
-0.6171
eV/atom
Corrected total energy
-65.7708
eV
Raw total energy
-65.7708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
10.7733
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_288_spg12

Decomposition

SmErAu SmAu

Computed at

2022-04-04 09:47:03.393406

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: agm003545293).

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 agm003545293
data_agm003545293
_cell_length_a     7.25394
_cell_length_b     7.25394
_cell_length_c     7.28960
_cell_angle_alpha  90.99591
_cell_angle_beta   90.99591
_cell_angle_gamma  96.55133
_cell_volume       380.94214
_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
  Sm1 Sm 0.64896 0.64896 0.36975 1.00000
  Sm2 Sm 0.17770 0.82230 0.50000 1.00000
  Sm3 Sm 0.82230 0.17770 0.50000 1.00000
  Sm4 Sm 0.25805 0.74195 0.00000 1.00000
  Sm5 Sm 0.74195 0.25805 0.00000 1.00000
  Sm6 Sm 0.35104 0.35104 0.63025 1.00000
  Er1 Er 0.74541 0.74541 0.87480 1.00000
  Er2 Er 0.25459 0.25459 0.12520 1.00000
  Au1 Au 0.93404 0.93404 0.18650 1.00000
  Au2 Au 0.98058 0.50132 0.72319 1.00000
  Au3 Au 0.50132 0.98058 0.72319 1.00000
  Au4 Au 0.01942 0.49868 0.27681 1.00000
  Au5 Au 0.49868 0.01942 0.27681 1.00000
  Au6 Au 0.06596 0.06596 0.81350 1.00000
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