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AcLa(Pr2Sm)2

Alexandria ALEX

Alex-ID: agm004771319 · Space group: Pmmm (#47)

Basic Information

Formula
AcLa(Pr2Sm)2
Alex-ID
agm004771319
Elements
4
Sites
16
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
590.12
ų
Cell a
10.5529
Å
Cell b
10.6143
Å
Cell c
12.9290
Å
α angle
114.26
°
β angle
144.70
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa(Pr2Sm)2
Ac
2.00 · 12.5%
La
2.00 · 12.5%
Pr
8.00 · 50.0%
Sm
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
0.0261
eV/atom
Corrected total energy
-74.8206
eV
Raw total energy
-74.8206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
28.4963
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

La3Pr5 Ac Pr PrSm4

Computed at

2023-02-07 10:07:50.068427

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: agm004771319).

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 agm004771319
data_agm004771319
_cell_length_a     10.55287
_cell_length_b     10.61431
_cell_length_c     12.92899
_cell_angle_alpha  114.26286
_cell_angle_beta   144.69704
_cell_angle_gamma  89.92011
_cell_volume       590.11647
_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 0.00036 0.50035 0.00037 1.00000
  Ac2 Ac 0.00012 0.50013 0.50013 1.00000
  La1 La 0.49975 0.49970 0.49974 1.00000
  La2 La 0.99962 0.99962 0.99961 1.00000
  Pr1 Pr 0.26019 0.75557 0.00788 1.00000
  Pr2 Pr 0.74937 0.24481 0.49699 1.00000
  Pr3 Pr 0.25055 0.75525 0.50309 1.00000
  Pr4 Pr 0.74001 0.24447 0.99218 1.00000
  Pr5 Pr 0.75519 0.75505 0.00756 1.00000
  Pr6 Pr 0.75538 0.75517 0.50287 1.00000
  Pr7 Pr 0.24469 0.24479 0.49705 1.00000
  Pr8 Pr 0.24463 0.24491 0.99239 1.00000
  Sm1 Sm 0.50021 0.00024 0.00022 1.00000
  Sm2 Sm 0.50019 0.00023 0.50020 1.00000
  Sm3 Sm 0.99992 0.99992 0.49991 1.00000
  Sm4 Sm 0.49981 0.49979 0.99980 1.00000
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