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La6Tb5Er

Alexandria ALEX

Alex-ID: agm006118066 · Space group: C2/m (#12)

Basic Information

Formula
La6Tb5Er
Alex-ID
agm006118066
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
412.03
ų
Cell a
6.2371
Å
Cell b
7.4006
Å
Cell c
9.6697
Å
α angle
67.49
°
β angle
88.00
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Tb5Er
Er
1.00 · 8.3%
Tb
5.00 · 41.7%
La
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
0.0236
eV/atom
Corrected total energy
-57.0059
eV
Raw total energy
-57.0059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
18.8407
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C6_84_spg12

Decomposition

LaTb La5Tb LaEr2

Computed at

2023-08-30 01:55:56.293442

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: agm006118066).

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 agm006118066
data_agm006118066
_cell_length_a     6.23712
_cell_length_b     7.40059
_cell_length_c     9.66969
_cell_angle_alpha  67.48543
_cell_angle_beta   87.99983
_cell_angle_gamma  89.96074
_cell_volume       412.02848
_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 0.66657 0.16669 0.66684 1.00000
  Tb2 Tb 0.33415 0.33327 0.33339 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.66585 0.66673 0.66661 1.00000
  Tb5 Tb 0.33343 0.83331 0.33316 1.00000
  La1 La 0.83410 0.58396 0.33275 1.00000
  La2 La 0.83420 0.08348 0.33279 1.00000
  La3 La 0.50012 0.75065 0.99993 1.00000
  La4 La 0.49988 0.24935 0.00007 1.00000
  La5 La 0.16580 0.91652 0.66721 1.00000
  La6 La 0.16590 0.41604 0.66725 1.00000
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