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La4Tb2Zn

Alexandria ALEX

Alex-ID: agm017443044 · Space group: I4/mmm (#139)

Basic Information

Formula
La4Tb2Zn
Alex-ID
agm017443044
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
224.88
ų
Cell a
17.0358
Å
Cell b
17.0358
Å
Cell c
17.0358
Å
α angle
167.69
°
β angle
167.69
°
γ angle
17.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Tb2Zn
La
4.00 · 57.1%
Tb
2.00 · 28.6%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-0.0835
eV/atom
Corrected total energy
-30.8369
eV
Raw total energy
-30.8369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
10.9748
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB2C4_2510_spg71

Decomposition

Tb2Zn La5Tb TbZn

Computed at

2025-04-23 00:29:22

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: agm017443044).

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 agm017443044
data_agm017443044
_cell_length_a     17.03575
_cell_length_b     17.03575
_cell_length_c     17.03575
_cell_angle_alpha  167.68553
_cell_angle_beta   167.68553
_cell_angle_gamma  17.44915
_cell_volume       224.87614
_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 0.71036 0.71036 0.00000 1.00000
  La2 La 0.28964 0.28964 0.00000 1.00000
  La3 La 0.86977 0.86977 0.00000 1.00000
  La4 La 0.13023 0.13023 0.00000 1.00000
  Tb1 Tb 0.55138 0.55138 0.00000 1.00000
  Tb2 Tb 0.44862 0.44862 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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