Navigation

HEAS Data Platform · Materials Science Database

La2Tb2Er

Alexandria ALEX

Alex-ID: agm034286535 · Space group: I4/mmm (#139)

Basic Information

Formula
La2Tb2Er
Alex-ID
agm034286535
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
168.75
ų
Cell a
3.6615
Å
Cell b
3.6615
Å
Cell c
12.8514
Å
α angle
81.79
°
β angle
98.21
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb2Er
La
2.00 · 40.0%
Tb
2.00 · 40.0%
Er
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
0.0287
eV/atom
Corrected total energy
-23.5390
eV
Raw total energy
-23.5390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5440
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1949_spg139

Decomposition

LaTb La3Tb5 LaEr2

Computed at

2025-04-15 18:36:49

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: agm034286535).

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 agm034286535
data_agm034286535
_cell_length_a     3.66154
_cell_length_b     3.66154
_cell_length_c     12.85144
_cell_angle_alpha  81.79274
_cell_angle_beta   98.20726
_cell_angle_gamma  90.04173
_cell_volume       168.75238
_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 0.40028 0.59972 0.80060 1.00000
  La2 La 0.59972 0.40028 0.19940 1.00000
  Tb1 Tb 0.20135 0.79865 0.40284 1.00000
  Tb2 Tb 0.79865 0.20135 0.59716 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
Get direct link