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La3Tb7Er

Alexandria ALEX

Alex-ID: agm005976705 · Space group: P-1 (#2)

Basic Information

Formula
La3Tb7Er
Alex-ID
agm005976705
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
374.08
ų
Cell a
6.7636
Å
Cell b
6.5818
Å
Cell c
8.6881
Å
α angle
81.60
°
β angle
80.11
°
γ angle
95.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Tb7Er
La
3.00 · 27.3%
Tb
7.00 · 63.6%
Er
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1255
eV/atom
Formation energy
0.1211
eV/atom
Corrected total energy
-50.4393
eV
Raw total energy
-50.4393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.1130
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB3C7_251_spg2

Decomposition

Tb5Er La3Tb5 LaEr2

Computed at

2023-08-12 00:40:03.712027

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: agm005976705).

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 agm005976705
data_agm005976705
_cell_length_a     6.76355
_cell_length_b     6.58183
_cell_length_c     8.68806
_cell_angle_alpha  81.59681
_cell_angle_beta   80.11426
_cell_angle_gamma  95.42296
_cell_volume       374.08034
_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 0.93952 0.80675 0.16772 1.00000
  La2 La 0.50000 0.00000 0.00000 1.00000
  La3 La 0.06048 0.19325 0.83228 1.00000
  Tb1 Tb 0.77390 0.28561 0.21202 1.00000
  Tb2 Tb 0.72964 0.98870 0.57721 1.00000
  Tb3 Tb 0.29139 0.43546 0.14727 1.00000
  Tb4 Tb 0.70861 0.56454 0.85273 1.00000
  Tb5 Tb 0.00000 0.50000 0.50000 1.00000
  Tb6 Tb 0.27036 0.01130 0.42279 1.00000
  Tb7 Tb 0.22610 0.71439 0.78798 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
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