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AcLa5NdSm2

Alexandria ALEX

Alex-ID: agm005147245 · Space group: I4/mcm (#140)

Basic Information

Formula
AcLa5NdSm2
Alex-ID
agm005147245
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
676.66
ų
Cell a
9.3230
Å
Cell b
9.3230
Å
Cell c
10.2012
Å
α angle
117.19
°
β angle
117.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa5NdSm2
Ac
2.00 · 11.1%
La
10.00 · 55.6%
Nd
2.00 · 11.1%
Sm
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2591
eV/atom
Formation energy
0.2535
eV/atom
Corrected total energy
-81.3674
eV
Raw total energy
-81.3674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.8720
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

La2Nd La5Nd LaSm Ac

Computed at

2023-01-08 01:59:08.575405

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: agm005147245).

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 agm005147245
data_agm005147245
_cell_length_a     9.32303
_cell_length_b     9.32303
_cell_length_c     10.20119
_cell_angle_alpha  117.19098
_cell_angle_beta   117.19098
_cell_angle_gamma  90.00000
_cell_volume       676.65535
_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 0.25000 0.75000 0.50000 1.00000
  Ac2 Ac 0.75000 0.25000 0.50000 1.00000
  La1 La 0.92365 0.42365 0.26158 1.00000
  La2 La 0.66207 0.16207 0.73842 1.00000
  La3 La 0.07635 0.57635 0.73842 1.00000
  La4 La 0.16207 0.07635 0.73842 1.00000
  La5 La 0.57635 0.66207 0.73842 1.00000
  La6 La 0.83793 0.92365 0.26158 1.00000
  La7 La 0.42365 0.33793 0.26158 1.00000
  La8 La 0.33793 0.83793 0.26158 1.00000
  La9 La 0.50000 0.50000 0.00000 1.00000
  La10 La 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.25000 0.25000 0.50000 1.00000
  Nd2 Nd 0.75000 0.75000 0.50000 1.00000
  Sm1 Sm 0.11217 0.38783 0.00000 1.00000
  Sm2 Sm 0.61217 0.11217 0.00000 1.00000
  Sm3 Sm 0.38783 0.88783 1.00000 1.00000
  Sm4 Sm 0.88783 0.61217 0.00000 1.00000
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