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La2Tb2PrSm2

Alexandria ALEX

Alex-ID: agm016808482 · Space group: C2/m (#12)

Basic Information

Formula
La2Tb2PrSm2
Alex-ID
agm016808482
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.26
ų
Cell a
8.7765
Å
Cell b
8.7765
Å
Cell c
9.0416
Å
α angle
61.23
°
β angle
118.77
°
γ angle
156.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb2PrSm2
La
2.00 · 28.6%
Tb
2.00 · 28.6%
Pr
1.00 · 14.3%
Sm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
0.0364
eV/atom
Corrected total energy
-33.0955
eV
Raw total energy
-33.0955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7403
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_489_spg2

Decomposition

La3PrSm4 LaPr La3Tb4Pr Tb5Pr

Computed at

2025-06-23 07:40:00

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: agm016808482).

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 agm016808482
data_agm016808482
_cell_length_a     8.77649
_cell_length_b     8.77649
_cell_length_c     9.04157
_cell_angle_alpha  61.23102
_cell_angle_beta   118.76898
_cell_angle_gamma  156.35134
_cell_volume       243.25678
_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
  La1 La 0.64321 0.35679 0.34193 1.00000
  La2 La 0.35679 0.64321 0.65807 1.00000
  Tb1 Tb 0.70673 0.29327 0.79842 1.00000
  Tb2 Tb 0.29327 0.70673 0.20158 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.06975 0.93025 0.92548 1.00000
  Sm2 Sm 0.93025 0.06975 0.07452 1.00000
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