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La2Tb2Er2Tm

Alexandria ALEX

Alex-ID: agm017104120 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
La2Tb2Er2Tm
Alex-ID
agm017104120
Elements
4
Sites
7
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
229.09
ų
Cell a
3.6049
Å
Cell b
3.6049
Å
Cell c
20.3544
Å
α angle
89.99
°
β angle
90.01
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb2Er2Tm
La
2.00 · 28.6%
Tb
2.00 · 28.6%
Er
2.00 · 28.6%
Tm
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
0.0284
eV/atom
Corrected total energy
-32.5179
eV
Raw total energy
-32.5179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8956
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_138_spg164

Decomposition

ErTm5 Tb5Er La3Tb5 LaEr2

Computed at

2025-06-20 04:52:28

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: agm017104120).

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 agm017104120
data_agm017104120
_cell_length_a     3.60494
_cell_length_b     3.60492
_cell_length_c     20.35445
_cell_angle_alpha  89.98907
_cell_angle_beta   90.01115
_cell_angle_gamma  119.99498
_cell_volume       229.08999
_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 0.23800 0.76199 0.21742 1.00000
  La2 La 0.90605 0.09396 0.78109 1.00000
  Tb1 Tb 0.23806 0.76194 0.93222 1.00000
  Tb2 Tb 0.90447 0.09552 0.07101 1.00000
  Er1 Er 0.23959 0.76041 0.63583 1.00000
  Er2 Er 0.57189 0.42811 0.36223 1.00000
  Tm1 Tm 0.90584 0.09416 0.50020 1.00000
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