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AcCe(SmMg2)2

Alexandria ALEX

Alex-ID: agm031027151 · Space group: R-3m (#166)

Basic Information

Formula
AcCe(SmMg2)2
Alex-ID
agm031027151
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
239.97
ų
Cell a
9.6083
Å
Cell b
9.6083
Å
Cell c
9.6083
Å
α angle
33.45
°
β angle
33.45
°
γ angle
33.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCe(SmMg2)2
Ac
1.00 · 12.5%
Ce
1.00 · 12.5%
Sm
2.00 · 25.0%
Mg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-0.0313
eV/atom
Corrected total energy
-26.1178
eV
Raw total energy
-26.1178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8723
Total magnetisation
1.0471
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

AcMg2 Ce SmMg

Computed at

2025-07-01 05:25:05

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: agm031027151).

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 agm031027151
data_agm031027151
_cell_length_a     9.60831
_cell_length_b     9.60831
_cell_length_c     9.60831
_cell_angle_alpha  33.44665
_cell_angle_beta   33.44665
_cell_angle_gamma  33.44665
_cell_volume       239.97205
_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 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.25162 0.25162 0.25162 1.00000
  Sm2 Sm 0.74838 0.74838 0.74838 1.00000
  Mg1 Mg 0.62697 0.62697 0.62697 1.00000
  Mg2 Mg 0.12198 0.12198 0.12198 1.00000
  Mg3 Mg 0.87802 0.87802 0.87802 1.00000
  Mg4 Mg 0.37303 0.37303 0.37303 1.00000
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