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LiTbZn

Alexandria ALEX

Alex-ID: agm003604759 · Space group: P4/nmm (#129)

Basic Information

Formula
LiTbZn
Alex-ID
agm003604759
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
130.06
ų
Cell a
3.4285
Å
Cell b
3.4287
Å
Cell c
11.0640
Å
α angle
90.00
°
β angle
90.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTbZn
Li
2.00 · 33.3%
Tb
2.00 · 33.3%
Zn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1033
eV/atom
Formation energy
-0.1176
eV/atom
Corrected total energy
-16.3544
eV
Raw total energy
-16.3544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1655
eV
DOS at Fermi level
6.1877
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

ABC_260_spg129

Decomposition

TbZn Li

Computed at

2023-03-26 05:02:58.333198

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: agm003604759).

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 agm003604759
data_agm003604759
_cell_length_a     3.42847
_cell_length_b     3.42871
_cell_length_c     11.06401
_cell_angle_alpha  89.99935
_cell_angle_beta   90.03469
_cell_angle_gamma  89.99942
_cell_volume       130.05971
_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
  Li1 Li 0.87161 0.29103 0.83305 1.00000
  Li2 Li 0.37231 0.79100 0.67928 1.00000
  Tb1 Tb 0.87245 0.29119 0.13558 1.00000
  Tb2 Tb 0.37302 0.79117 0.37675 1.00000
  Zn1 Zn 0.87300 0.29113 0.55315 1.00000
  Zn2 Zn 0.37218 0.79117 0.95909 1.00000
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