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Ac5SmEr

Alexandria ALEX

Alex-ID: agm005733652 · Space group: C2/c (#15)

Basic Information

Formula
Ac5SmEr
Alex-ID
agm005733652
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
594.61
ų
Cell a
6.9406
Å
Cell b
7.1809
Å
Cell c
12.7111
Å
α angle
93.43
°
β angle
74.16
°
γ angle
102.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5SmEr
Ac
10.00 · 71.4%
Sm
2.00 · 14.3%
Er
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2360
eV/atom
Formation energy
0.2350
eV/atom
Corrected total energy
-56.3668
eV
Raw total energy
-56.3668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
20.8726
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_917_spg15

Decomposition

SmEr2 Ac Sm

Computed at

2023-07-15 05:27:12.187063

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: agm005733652).

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 agm005733652
data_agm005733652
_cell_length_a     6.94062
_cell_length_b     7.18094
_cell_length_c     12.71108
_cell_angle_alpha  93.43392
_cell_angle_beta   74.15627
_cell_angle_gamma  102.67336
_cell_volume       594.60699
_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
  Ac1 Ac 0.21729 0.34057 0.09407 1.00000
  Ac2 Ac 0.17480 0.49856 0.59445 1.00000
  Ac3 Ac 0.36265 0.75000 0.27470 1.00000
  Ac4 Ac 0.23075 0.00144 0.59445 1.00000
  Ac5 Ac 0.31136 0.84057 0.90593 1.00000
  Ac6 Ac 0.68864 0.15943 0.09407 1.00000
  Ac7 Ac 0.76925 0.99856 0.40555 1.00000
  Ac8 Ac 0.63735 0.25000 0.72530 1.00000
  Ac9 Ac 0.82520 0.50144 0.40555 1.00000
  Ac10 Ac 0.78271 0.65943 0.90593 1.00000
  Sm1 Sm 0.32970 0.25000 0.34060 1.00000
  Sm2 Sm 0.67030 0.75000 0.65940 1.00000
  Er1 Er 0.07936 0.25000 0.84127 1.00000
  Er2 Er 0.92064 0.75000 0.15873 1.00000
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