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Ac7(SmEr)2

Alexandria ALEX

Alex-ID: agm005570070 · Space group: C2/m (#12)

Basic Information

Formula
Ac7(SmEr)2
Alex-ID
agm005570070
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
466.75
ų
Cell a
6.7014
Å
Cell b
8.4839
Å
Cell c
8.4839
Å
α angle
77.04
°
β angle
84.68
°
γ angle
84.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac7(SmEr)2
Ac
7.00 · 63.6%
Sm
2.00 · 18.2%
Er
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2585
eV/atom
Formation energy
0.2572
eV/atom
Corrected total energy
-44.5025
eV
Raw total energy
-44.5025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5123
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C7_255_spg12

Decomposition

SmEr2 Ac Sm

Computed at

2023-06-05 03:12:35.535878

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: agm005570070).

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 agm005570070
data_agm005570070
_cell_length_a     6.70144
_cell_length_b     8.48389
_cell_length_c     8.48389
_cell_angle_alpha  77.03941
_cell_angle_beta   84.68038
_cell_angle_gamma  84.68038
_cell_volume       466.74596
_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 0.24830 0.91092 0.56495 1.00000
  Ac2 Ac 0.75170 0.43505 0.08908 1.00000
  Ac3 Ac 0.75170 0.08908 0.43505 1.00000
  Ac4 Ac 0.24830 0.56495 0.91092 1.00000
  Ac5 Ac 0.00000 0.00000 0.00000 1.00000
  Ac6 Ac 0.73796 0.54975 0.54975 1.00000
  Ac7 Ac 0.26204 0.45025 0.45025 1.00000
  Sm1 Sm 0.70728 0.79986 0.79986 1.00000
  Sm2 Sm 0.29272 0.20014 0.20014 1.00000
  Er1 Er 0.50000 0.82612 0.17388 1.00000
  Er2 Er 0.50000 0.17388 0.82612 1.00000
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