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AcLa(Sm2Er)2

Alexandria ALEX

Alex-ID: agm004771327 · Space group: Pmmm (#47)

Basic Information

Formula
AcLa(Sm2Er)2
Alex-ID
agm004771327
Elements
4
Sites
16
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
555.91
ų
Cell a
7.3417
Å
Cell b
12.6637
Å
Cell c
12.6762
Å
α angle
131.68
°
β angle
125.37
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa(Sm2Er)2
Ac
2.00 · 12.5%
La
2.00 · 12.5%
Sm
8.00 · 50.0%
Er
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0422
eV/atom
Formation energy
0.0386
eV/atom
Corrected total energy
-73.4944
eV
Raw total energy
-73.4944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
24.8590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

La3Sm5 Ac Sm SmEr2

Computed at

2023-02-07 14:20:41.578983

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: agm004771327).

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 agm004771327
data_agm004771327
_cell_length_a     7.34174
_cell_length_b     12.66374
_cell_length_c     12.67616
_cell_angle_alpha  131.67859
_cell_angle_beta   125.36988
_cell_angle_gamma  90.02105
_cell_volume       555.90532
_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 0.00003 0.50020 0.00005 1.00000
  Ac2 Ac 0.99977 0.49982 0.49964 1.00000
  La1 La 0.50018 0.49994 0.50010 1.00000
  La2 La 0.00021 0.00018 0.00032 1.00000
  Sm1 Sm 0.26587 0.75706 0.01165 1.00000
  Sm2 Sm 0.75199 0.24323 0.49796 1.00000
  Sm3 Sm 0.24836 0.75674 0.50218 1.00000
  Sm4 Sm 0.73403 0.24287 0.98799 1.00000
  Sm5 Sm 0.75738 0.75700 0.01154 1.00000
  Sm6 Sm 0.75625 0.75642 0.50195 1.00000
  Sm7 Sm 0.24382 0.24362 0.49840 1.00000
  Sm8 Sm 0.24229 0.24306 0.98834 1.00000
  Er1 Er 0.49985 0.99999 0.99990 1.00000
  Er2 Er 0.49997 0.99999 0.49990 1.00000
  Er3 Er 0.99986 0.99981 0.49989 1.00000
  Er4 Er 0.50012 0.50007 0.00018 1.00000
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