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Ac2Sm7Er2

Alexandria ALEX

Alex-ID: agm005569641 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Sm7Er2
Alex-ID
agm005569641
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
411.69
ų
Cell a
6.7526
Å
Cell b
9.4987
Å
Cell c
6.7526
Å
α angle
77.15
°
β angle
93.06
°
γ angle
102.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Sm7Er2
Ac
2.00 · 18.2%
Sm
7.00 · 63.6%
Er
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3304
eV/atom
Formation energy
0.3291
eV/atom
Corrected total energy
-46.7869
eV
Raw total energy
-46.7869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_926_spg12

Decomposition

SmEr2 Ac Sm

Computed at

2023-06-05 03:40:04.447577

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: agm005569641).

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 agm005569641
data_agm005569641
_cell_length_a     6.75259
_cell_length_b     9.49871
_cell_length_c     6.75260
_cell_angle_alpha  77.14867
_cell_angle_beta   93.05570
_cell_angle_gamma  102.85132
_cell_volume       411.68754
_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 0.37731 0.10200 0.62269 1.00000
  Ac2 Ac 0.62269 0.89800 0.37731 1.00000
  Sm1 Sm 0.33682 0.27838 0.04746 1.00000
  Sm2 Sm 0.04746 0.72162 0.33682 1.00000
  Sm3 Sm 0.66318 0.72162 0.95254 1.00000
  Sm4 Sm 0.95254 0.27838 0.66318 1.00000
  Sm5 Sm 0.83965 0.36785 0.16035 1.00000
  Sm6 Sm 0.00000 0.00000 0.00000 1.00000
  Sm7 Sm 0.16035 0.63215 0.83965 1.00000
  Er1 Er 0.66258 0.50000 0.66258 1.00000
  Er2 Er 0.33742 0.50000 0.33742 1.00000
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