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Ac(La2Sm5)2

Alexandria ALEX

Alex-ID: agm006002148 · Space group: I4/m (#87)

Basic Information

Formula
Ac(La2Sm5)2
Alex-ID
agm006002148
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
544.27
ų
Cell a
10.9694
Å
Cell b
8.9274
Å
Cell c
8.9274
Å
α angle
67.82
°
β angle
52.09
°
γ angle
52.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(La2Sm5)2
Ac
1.00 · 6.7%
La
4.00 · 26.7%
Sm
10.00 · 66.7%

Energy & Stability

Energy above hull
0.2969
eV/atom
Formation energy
0.2929
eV/atom
Corrected total energy
-66.6602
eV
Raw total energy
-66.6602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.2300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_62_spg87

Decomposition

La3Sm5 Ac Sm

Computed at

2023-08-08 10:31:19.911017

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: agm006002148).

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 agm006002148
data_agm006002148
_cell_length_a     10.96943
_cell_length_b     8.92744
_cell_length_c     8.92744
_cell_angle_alpha  67.82446
_cell_angle_beta   52.09414
_cell_angle_gamma  52.09414
_cell_volume       544.27103
_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 0.00000 0.00000 0.00000 1.00000
  La1 La 0.34099 0.72296 0.59505 1.00000
  La2 La 0.93604 0.40495 0.72296 1.00000
  La3 La 0.06396 0.59505 0.27704 1.00000
  La4 La 0.65901 0.27704 0.40495 1.00000
  Sm1 Sm 0.25000 0.50000 0.50000 1.00000
  Sm2 Sm 0.53946 0.32583 0.90868 1.00000
  Sm3 Sm 0.13471 0.09132 0.32583 1.00000
  Sm4 Sm 0.55186 0.90868 0.67417 1.00000
  Sm5 Sm 0.77397 0.67417 0.09132 1.00000
  Sm6 Sm 0.46054 0.67417 0.09132 1.00000
  Sm7 Sm 0.75000 0.50000 0.50000 1.00000
  Sm8 Sm 0.22603 0.32583 0.90868 1.00000
  Sm9 Sm 0.44814 0.09132 0.32583 1.00000
  Sm10 Sm 0.86529 0.90868 0.67417 1.00000
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