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La4Tb2Er3

Alexandria ALEX

Alex-ID: agm005589092 · Space group: C2/m (#12)

Basic Information

Formula
La4Tb2Er3
Alex-ID
agm005589092
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.97
ų
Cell a
3.5558
Å
Cell b
9.9093
Å
Cell c
8.9631
Å
α angle
79.33
°
β angle
101.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Tb2Er3
La
4.00 · 44.4%
Tb
2.00 · 22.2%
Er
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
0.0676
eV/atom
Corrected total energy
-42.0545
eV
Raw total energy
-42.0545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8206
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

A2B3C4_1083_spg12

Decomposition

LaTb La5Tb LaEr2

Computed at

2023-06-27 09:35:23.378470

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: agm005589092).

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 agm005589092
data_agm005589092
_cell_length_a     3.55582
_cell_length_b     9.90929
_cell_length_c     8.96308
_cell_angle_alpha  79.33107
_cell_angle_beta   101.44102
_cell_angle_gamma  90.00000
_cell_volume       303.97167
_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 0.50264 0.66934 0.00528 1.00000
  La2 La 0.33943 0.21909 0.67887 1.00000
  La3 La 0.49736 0.33066 0.99472 1.00000
  La4 La 0.66057 0.78091 0.32113 1.00000
  Tb1 Tb 0.67602 0.11949 0.35205 1.00000
  Tb2 Tb 0.32398 0.88051 0.64795 1.00000
  Er1 Er 0.16585 0.44868 0.33170 1.00000
  Er2 Er 0.83415 0.55132 0.66830 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
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