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LaTb2(SmEr)2

Alexandria ALEX

Alex-ID: agm024773670 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LaTb2(SmEr)2
Alex-ID
agm024773670
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.62
ų
Cell a
6.2241
Å
Cell b
6.2241
Å
Cell c
8.0224
Å
α angle
82.49
°
β angle
97.51
°
γ angle
131.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb2(SmEr)2
La
1.00 · 14.3%
Tb
2.00 · 28.6%
Sm
2.00 · 28.6%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
0.0278
eV/atom
Corrected total energy
-32.5703
eV
Raw total energy
-32.5703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5481
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_136_spg164

Decomposition

Tb(SmEr3)2 LaEr2 La3Sm5 Tb4SmEr

Computed at

2025-05-19 07:48:14

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: agm024773670).

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 agm024773670
data_agm024773670
_cell_length_a     6.22415
_cell_length_b     6.22415
_cell_length_c     8.02237
_cell_angle_alpha  82.49264
_cell_angle_beta   97.50736
_cell_angle_gamma  131.71090
_cell_volume       229.61558
_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 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.42721 0.57279 0.28959 1.00000
  Tb2 Tb 0.57279 0.42721 0.71041 1.00000
  Sm1 Sm 0.28590 0.71410 0.85291 1.00000
  Sm2 Sm 0.71410 0.28590 0.14709 1.00000
  Er1 Er 0.85760 0.14240 0.56807 1.00000
  Er2 Er 0.14240 0.85760 0.43193 1.00000
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