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La2Tb(ErTm)2

Alexandria ALEX

Alex-ID: agm018328535 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
La2Tb(ErTm)2
Alex-ID
agm018328535
Elements
4
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
227.77
ų
Cell a
3.6115
Å
Cell b
3.6115
Å
Cell c
20.2688
Å
α angle
84.88
°
β angle
95.12
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb(ErTm)2
La
2.00 · 28.6%
Tb
1.00 · 14.3%
Er
2.00 · 28.6%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
0.0206
eV/atom
Corrected total energy
-32.4114
eV
Raw total energy
-32.4114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5533
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_138_spg164

Decomposition

LaTb ErTm5 La5Tb LaEr2

Computed at

2025-04-18 07:07:25

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: agm018328535).

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 agm018328535
data_agm018328535
_cell_length_a     3.61151
_cell_length_b     3.61151
_cell_length_c     20.26882
_cell_angle_alpha  84.88120
_cell_angle_beta   95.11880
_cell_angle_gamma  119.98294
_cell_volume       227.76822
_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 0.04779 0.95221 0.78428 1.00000
  La2 La 0.85847 0.14153 0.21568 1.00000
  Tb1 Tb 0.95191 0.04809 0.49946 1.00000
  Er1 Er 0.14371 0.85629 0.06974 1.00000
  Er2 Er 0.76501 0.23499 0.93323 1.00000
  Tm1 Tm 0.57251 0.42749 0.35973 1.00000
  Tm2 Tm 0.66460 0.33540 0.63790 1.00000
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