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La2TbSmEr5

Alexandria ALEX

Alex-ID: agm005164841 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
La2TbSmEr5
Alex-ID
agm005164841
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
585.21
ų
Cell a
8.6140
Å
Cell b
8.6140
Å
Cell c
9.9651
Å
α angle
115.61
°
β angle
115.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TbSmEr5
La
4.00 · 22.2%
Tb
2.00 · 11.1%
Sm
2.00 · 11.1%
Er
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2622
eV/atom
Formation energy
0.2547
eV/atom
Corrected total energy
-79.4660
eV
Raw total energy
-79.4660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.6011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Tb(SmEr3)2 LaEr2 La3Sm5 Tb4SmEr

Computed at

2023-01-24 22:16:39.087010

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: agm005164841).

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 agm005164841
data_agm005164841
_cell_length_a     8.61397
_cell_length_b     8.61397
_cell_length_c     9.96506
_cell_angle_alpha  115.60781
_cell_angle_beta   115.60781
_cell_angle_gamma  90.00000
_cell_volume       585.20683
_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 0.11799 0.38201 0.00000 1.00000
  La2 La 0.61799 0.11799 0.00000 1.00000
  La3 La 0.38201 0.88201 1.00000 1.00000
  La4 La 0.88201 0.61799 0.00000 1.00000
  Tb1 Tb 0.25000 0.25000 0.50000 1.00000
  Tb2 Tb 0.75000 0.75000 0.50000 1.00000
  Sm1 Sm 0.25000 0.75000 0.50000 1.00000
  Sm2 Sm 0.75000 0.25000 0.50000 1.00000
  Er1 Er 0.92703 0.42703 0.28363 1.00000
  Er2 Er 0.64340 0.14340 0.71637 1.00000
  Er3 Er 0.07297 0.57297 0.71637 1.00000
  Er4 Er 0.14340 0.07297 0.71637 1.00000
  Er5 Er 0.57297 0.64340 0.71637 1.00000
  Er6 Er 0.85660 0.92703 0.28363 1.00000
  Er7 Er 0.42703 0.35660 0.28363 1.00000
  Er8 Er 0.35660 0.85660 0.28363 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.00000 0.00000 0.00000 1.00000
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