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La4Tb10Er

Alexandria ALEX

Alex-ID: agm006003296 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
La4Tb10Er
Alex-ID
agm006003296
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
559.80
ų
Cell a
11.6259
Å
Cell b
9.0521
Å
Cell c
9.0521
Å
α angle
65.65
°
β angle
50.05
°
γ angle
50.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Tb10Er
La
4.00 · 26.7%
Tb
10.00 · 66.7%
Er
1.00 · 6.7%

Energy & Stability

Energy above hull
0.3878
eV/atom
Formation energy
0.3836
eV/atom
Corrected total energy
-64.8421
eV
Raw total energy
-64.8421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.1630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_63_spg87

Decomposition

Tb5Er La3Tb5 LaEr2

Computed at

2023-08-08 15:41:21.562898

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: agm006003296).

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 agm006003296
data_agm006003296
_cell_length_a     11.62587
_cell_length_b     9.05214
_cell_length_c     9.05214
_cell_angle_alpha  65.64613
_cell_angle_beta   50.04683
_cell_angle_gamma  50.04683
_cell_volume       559.79736
_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 0.56828 0.61070 0.25273 1.00000
  La2 La 0.82101 0.74727 0.61070 1.00000
  La3 La 0.17899 0.25273 0.38930 1.00000
  La4 La 0.43172 0.38930 0.74727 1.00000
  Tb1 Tb 0.25000 0.50000 0.50000 1.00000
  Tb2 Tb 0.71840 0.34435 0.89403 1.00000
  Tb3 Tb 0.93724 0.10597 0.34435 1.00000
  Tb4 Tb 0.38757 0.89403 0.65565 1.00000
  Tb5 Tb 0.95678 0.65565 0.10597 1.00000
  Tb6 Tb 0.28160 0.65565 0.10597 1.00000
  Tb7 Tb 0.75000 0.50000 0.50000 1.00000
  Tb8 Tb 0.04322 0.34435 0.89403 1.00000
  Tb9 Tb 0.61243 0.10597 0.34435 1.00000
  Tb10 Tb 0.06276 0.89403 0.65565 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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