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La5Tb6Er

Alexandria ALEX

Alex-ID: agm006118073 · Space group: C2/m (#12)

Basic Information

Formula
La5Tb6Er
Alex-ID
agm006118073
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
407.71
ų
Cell a
6.2460
Å
Cell b
7.3254
Å
Cell c
9.6381
Å
α angle
67.63
°
β angle
88.85
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Tb6Er
Er
1.00 · 8.3%
Tb
6.00 · 50.0%
La
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
0.0269
eV/atom
Corrected total energy
-56.6707
eV
Raw total energy
-56.6707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
18.8378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_84_spg12

Decomposition

LaTb La3Tb5 LaEr2

Computed at

2023-08-29 19:35:54.925029

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: agm006118073).

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 agm006118073
data_agm006118073
_cell_length_a     6.24596
_cell_length_b     7.32541
_cell_length_c     9.63810
_cell_angle_alpha  67.62995
_cell_angle_beta   88.85500
_cell_angle_gamma  89.94859
_cell_volume       407.70562
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.83225 0.58537 0.33116 1.00000
  Tb2 Tb 0.83224 0.08352 0.33113 1.00000
  Tb3 Tb 0.49986 0.75173 0.00001 1.00000
  Tb4 Tb 0.50014 0.24827 0.99999 1.00000
  Tb5 Tb 0.16776 0.91648 0.66887 1.00000
  Tb6 Tb 0.16775 0.41463 0.66884 1.00000
  La1 La 0.67013 0.16465 0.67093 1.00000
  La2 La 0.33481 0.33313 0.33372 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  La4 La 0.66519 0.66687 0.66628 1.00000
  La5 La 0.32987 0.83535 0.32907 1.00000
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