Navigation

HEAS Data Platform · Materials Science Database

La2Tb2Er3

Alexandria ALEX

Alex-ID: agm018683239 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La2Tb2Er3
Alex-ID
agm018683239
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
228.74
ų
Cell a
3.6076
Å
Cell b
3.6076
Å
Cell c
20.4121
Å
α angle
84.69
°
β angle
95.31
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb2Er3
La
2.00 · 28.6%
Tb
2.00 · 28.6%
Er
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
0.0147
eV/atom
Corrected total energy
-32.7053
eV
Raw total energy
-32.7053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1255
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3_1825_spg2

Decomposition

Tb5Er La3Tb5 LaEr2

Computed at

2025-06-23 19:50:18

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: agm018683239).

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 agm018683239
data_agm018683239
_cell_length_a     3.60757
_cell_length_b     3.60757
_cell_length_c     20.41214
_cell_angle_alpha  84.69001
_cell_angle_beta   95.30999
_cell_angle_gamma  120.00290
_cell_volume       228.74012
_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 0.23726 0.76274 0.21605 1.00000
  La2 La 0.76065 0.23935 0.78393 1.00000
  Tb1 Tb 0.14166 0.85834 0.93012 1.00000
  Tb2 Tb 0.85631 0.14369 0.06982 1.00000
  Er1 Er 0.37749 0.62251 0.63852 1.00000
  Er2 Er 0.62053 0.37947 0.36155 1.00000
  Er3 Er 0.99925 0.00075 0.50001 1.00000
Get direct link