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La4Tb2Er5

Alexandria ALEX

Alex-ID: agm005646629 · Space group: P-1 (#2)

Basic Information

Formula
La4Tb2Er5
Alex-ID
agm005646629
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
376.27
ų
Cell a
3.5604
Å
Cell b
10.0584
Å
Cell c
11.5347
Å
α angle
79.10
°
β angle
76.28
°
γ angle
70.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Tb2Er5
La
4.00 · 36.4%
Tb
2.00 · 18.2%
Er
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1517
eV/atom
Formation energy
0.1445
eV/atom
Corrected total energy
-50.1993
eV
Raw total energy
-50.1993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8018
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A2B4C5_784_spg2

Decomposition

LaTb La3Tb5 LaEr2

Computed at

2023-06-22 00:39:23.991026

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: agm005646629).

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 agm005646629
data_agm005646629
_cell_length_a     3.56044
_cell_length_b     10.05844
_cell_length_c     11.53467
_cell_angle_alpha  79.10226
_cell_angle_beta   76.28051
_cell_angle_gamma  70.83860
_cell_volume       376.27231
_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 0.25348 0.12746 0.33741 1.00000
  La2 La 0.93219 0.33244 0.00081 1.00000
  La3 La 0.74652 0.87254 0.66259 1.00000
  La4 La 0.06781 0.66756 0.99919 1.00000
  Tb1 Tb 0.48994 0.47612 0.25352 1.00000
  Tb2 Tb 0.51006 0.52388 0.74648 1.00000
  Er1 Er 0.91609 0.16229 0.75870 1.00000
  Er2 Er 0.08391 0.83771 0.24130 1.00000
  Er3 Er 0.62422 0.65384 0.46297 1.00000
  Er4 Er 0.50000 0.00000 0.00000 1.00000
  Er5 Er 0.37578 0.34616 0.53703 1.00000
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