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La2Tb12Zr

Alexandria ALEX

Alex-ID: agm005794591 · Space group: P4/nbm (#125)

Alexandria Database API

Basic Information

Formula
La2Tb12Zr
Alex-ID
agm005794591
Elements
3
Sites
30
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
1,025.55
ų
Cell a
6.4979
Å
Cell b
6.4979
Å
Cell c
24.2892
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb12Zr
La
4.00 · 13.3%
Tb
24.00 · 80.0%
Zr
2.00 · 6.7%

Energy & Stability

Energy above hull
0.3771
eV/atom
Formation energy
0.3752
eV/atom
Corrected total energy
-136.7268
eV
Raw total energy
-136.7268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
46.6953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_70_spg125

Decomposition

LaTb7 La3Tb5 Zr

Computed at

2023-07-23 10:55:17.276281

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: agm005794591).

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 agm005794591
data_agm005794591
_cell_length_a     6.49788
_cell_length_b     6.49788
_cell_length_c     24.28917
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1025.54775
_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 0.50000 0.00000 0.26373 1.00000
  La2 La 0.00000 0.50000 0.26373 1.00000
  La3 La 0.00000 0.50000 0.73627 1.00000
  La4 La 0.50000 0.00000 0.73627 1.00000
  Tb1 Tb 0.50000 0.50000 0.79408 1.00000
  Tb2 Tb 0.00000 0.00000 0.79408 1.00000
  Tb3 Tb 0.69566 0.80434 0.89796 1.00000
  Tb4 Tb 0.19566 0.69566 0.89796 1.00000
  Tb5 Tb 0.00000 0.00000 0.33517 1.00000
  Tb6 Tb 0.30434 0.80434 0.10204 1.00000
  Tb7 Tb 0.83152 0.33152 0.56263 1.00000
  Tb8 Tb 0.50000 0.50000 0.33517 1.00000
  Tb9 Tb 0.30434 0.19566 0.89796 1.00000
  Tb10 Tb 0.80434 0.69566 0.10204 1.00000
  Tb11 Tb 0.33152 0.16848 0.56263 1.00000
  Tb12 Tb 0.66848 0.16848 0.43737 1.00000
  Tb13 Tb 0.00000 0.00000 0.66483 1.00000
  Tb14 Tb 0.16848 0.33152 0.43737 1.00000
  Tb15 Tb 0.19566 0.30434 0.10204 1.00000
  Tb16 Tb 0.83152 0.66848 0.43737 1.00000
  Tb17 Tb 0.66848 0.83152 0.56263 1.00000
  Tb18 Tb 0.00000 0.00000 0.20592 1.00000
  Tb19 Tb 0.16848 0.66848 0.56263 1.00000
  Tb20 Tb 0.50000 0.50000 0.66483 1.00000
  Tb21 Tb 0.80434 0.30434 0.89796 1.00000
  Tb22 Tb 0.50000 0.50000 0.20592 1.00000
  Tb23 Tb 0.33152 0.83152 0.43737 1.00000
  Tb24 Tb 0.69566 0.19566 0.10204 1.00000
  Zr1 Zr 0.50000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.50000 0.00000 1.00000
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