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La2TbPrSm5

Alexandria ALEX

Alex-ID: agm005147454 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
La2TbPrSm5
Alex-ID
agm005147454
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
625.55
ų
Cell a
8.8004
Å
Cell b
8.8004
Å
Cell c
10.1962
Å
α angle
115.57
°
β angle
115.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TbPrSm5
La
4.00 · 22.2%
Tb
2.00 · 11.1%
Pr
2.00 · 11.1%
Sm
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2545
eV/atom
Formation energy
0.2486
eV/atom
Corrected total energy
-81.3027
eV
Raw total energy
-81.3027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.6152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

La3Sm5 La3PrSm4 Tb2Sm PrSm4

Computed at

2023-01-08 00:56:28.012487

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: agm005147454).

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 agm005147454
data_agm005147454
_cell_length_a     8.80044
_cell_length_b     8.80044
_cell_length_c     10.19617
_cell_angle_alpha  115.56636
_cell_angle_beta   115.56636
_cell_angle_gamma  90.00000
_cell_volume       625.54558
_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 0.11851 0.38149 0.00000 1.00000
  La2 La 0.61851 0.11851 1.00000 1.00000
  La3 La 0.38149 0.88149 0.00000 1.00000
  La4 La 0.88149 0.61851 0.00000 1.00000
  Tb1 Tb 0.25000 0.75000 0.50000 1.00000
  Tb2 Tb 0.75000 0.25000 0.50000 1.00000
  Pr1 Pr 0.25000 0.25000 0.50000 1.00000
  Pr2 Pr 0.75000 0.75000 0.50000 1.00000
  Sm1 Sm 0.92559 0.42559 0.28237 1.00000
  Sm2 Sm 0.64322 0.14322 0.71763 1.00000
  Sm3 Sm 0.07441 0.57441 0.71763 1.00000
  Sm4 Sm 0.14322 0.07441 0.71763 1.00000
  Sm5 Sm 0.57441 0.64322 0.71763 1.00000
  Sm6 Sm 0.85678 0.92559 0.28237 1.00000
  Sm7 Sm 0.42559 0.35678 0.28237 1.00000
  Sm8 Sm 0.35678 0.85678 0.28237 1.00000
  Sm9 Sm 0.50000 0.50000 0.00000 1.00000
  Sm10 Sm 0.00000 0.00000 0.00000 1.00000
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