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LaTbEr5

Alexandria ALEX

Alex-ID: agm005757486 · Space group: Imma (#74)

Basic Information

Formula
LaTbEr5
Alex-ID
agm005757486
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
462.74
ų
Cell a
7.0750
Å
Cell b
8.8293
Å
Cell c
8.8293
Å
α angle
80.54
°
β angle
66.34
°
γ angle
66.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTbEr5
La
2.00 · 14.3%
Tb
2.00 · 14.3%
Er
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1806
eV/atom
Formation energy
0.1745
eV/atom
Corrected total energy
-62.3053
eV
Raw total energy
-62.3053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
21.8959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_468_spg74

Decomposition

TbEr8 TbEr2 LaEr2

Computed at

2023-07-17 13:43:41.909646

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: agm005757486).

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 agm005757486
data_agm005757486
_cell_length_a     7.07502
_cell_length_b     8.82926
_cell_length_c     8.82926
_cell_angle_alpha  80.53612
_cell_angle_beta   66.34468
_cell_angle_gamma  66.34467
_cell_volume       462.74412
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.00000 0.00000 1.00000
  Tb1 Tb 0.75000 0.29161 0.70839 1.00000
  Tb2 Tb 0.25000 0.70839 0.29161 1.00000
  Er1 Er 0.46374 0.28589 0.28635 1.00000
  Er2 Er 0.75012 0.50005 0.00001 1.00000
  Er3 Er 0.96374 0.28635 0.28589 1.00000
  Er4 Er 0.75000 0.70945 0.29055 1.00000
  Er5 Er 0.74988 0.99999 0.49995 1.00000
  Er6 Er 0.25012 0.00001 0.50005 1.00000
  Er7 Er 0.25000 0.29055 0.70945 1.00000
  Er8 Er 0.03626 0.71365 0.71411 1.00000
  Er9 Er 0.24988 0.49995 0.99999 1.00000
  Er10 Er 0.53626 0.71411 0.71365 1.00000
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