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Ac2Sm2Er

Alexandria ALEX

Alex-ID: agm005831246 · Space group: C2/c (#15)

Basic Information

Formula
Ac2Sm2Er
Alex-ID
agm005831246
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
376.96
ų
Cell a
6.6114
Å
Cell b
8.8866
Å
Cell c
7.1476
Å
α angle
103.67
°
β angle
90.00
°
γ angle
111.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Sm2Er
Ac
4.00 · 40.0%
Sm
4.00 · 40.0%
Er
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0683
eV/atom
Formation energy
0.0669
eV/atom
Corrected total energy
-43.7844
eV
Raw total energy
-43.7844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
17.4609
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_970_spg2

Decomposition

SmEr2 Ac Sm

Computed at

2023-08-04 09:56:19.226690

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: agm005831246).

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 agm005831246
data_agm005831246
_cell_length_a     6.61144
_cell_length_b     8.88657
_cell_length_c     7.14764
_cell_angle_alpha  103.67401
_cell_angle_beta   90.00000
_cell_angle_gamma  111.83845
_cell_volume       376.95529
_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 0.60776 0.39086 0.65271 1.00000
  Ac2 Ac 0.21689 0.60914 0.84729 1.00000
  Ac3 Ac 0.39224 0.60914 0.34729 1.00000
  Ac4 Ac 0.78311 0.39086 0.15271 1.00000
  Sm1 Sm 0.82242 0.81218 0.05074 1.00000
  Sm2 Sm 0.01024 0.18782 0.44926 1.00000
  Sm3 Sm 0.17758 0.18782 0.94926 1.00000
  Sm4 Sm 0.98976 0.81218 0.55074 1.00000
  Er1 Er 0.58851 1.00000 0.75000 1.00000
  Er2 Er 0.41149 0.00000 0.25000 1.00000
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