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LaTb2Er3

Alexandria ALEX

Alex-ID: agm077655086 · Space group: C2/c (#15)

Basic Information

Formula
LaTb2Er3
Alex-ID
agm077655086
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
385.17
ų
Cell a
9.5663
Å
Cell b
9.5663
Å
Cell c
6.2298
Å
α angle
77.38
°
β angle
102.62
°
γ angle
135.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb2Er3
La
2.00 · 16.7%
Tb
4.00 · 33.3%
Er
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
0.0043
eV/atom
Corrected total energy
-55.7092
eV
Raw total energy
-55.7092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0327
eV
DOS at Fermi level
17.2637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_17_spg72

Decomposition

Tb5Er4 Tb5Er LaEr2

Computed at

2025-03-29 09:18:23

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: agm077655086).

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 agm077655086
data_agm077655086
_cell_length_a     9.56630
_cell_length_b     9.56630
_cell_length_c     6.22979
_cell_angle_alpha  77.37988
_cell_angle_beta   102.62012
_cell_angle_gamma  135.95789
_cell_volume       385.17092
_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 0.87460 0.87460 0.75000 1.00000
  La2 La 0.12540 0.12540 0.25000 1.00000
  Tb1 Tb 0.70511 0.04149 0.97455 1.00000
  Tb2 Tb 0.29489 0.95851 0.02545 1.00000
  Tb3 Tb 0.04149 0.70511 0.52545 1.00000
  Tb4 Tb 0.95851 0.29489 0.47455 1.00000
  Er1 Er 0.45522 0.79184 0.46917 1.00000
  Er2 Er 0.54478 0.20816 0.53083 1.00000
  Er3 Er 0.79184 0.45522 0.03083 1.00000
  Er4 Er 0.20816 0.54478 0.96917 1.00000
  Er5 Er 0.62166 0.62166 0.25000 1.00000
  Er6 Er 0.37834 0.37834 0.75000 1.00000
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