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La3Th2Zr3

Alexandria ALEX

Alex-ID: agm009351290 · Space group: Immm (#71)

Basic Information

Formula
La3Th2Zr3
Alex-ID
agm009351290
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
234.31
ų
Cell a
8.0619
Å
Cell b
8.0619
Å
Cell c
8.0619
Å
α angle
137.91
°
β angle
137.57
°
γ angle
61.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Th2Zr3
La
3.00 · 37.5%
Th
2.00 · 25.0%
Zr
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1905
eV/atom
Formation energy
0.1855
eV/atom
Corrected total energy
-53.7877
eV
Raw total energy
-53.7877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_15_spg12

Decomposition

La LaTh4 Zr

Computed at

2024-06-28 11:05:46.412878

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: agm009351290).

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 agm009351290
data_agm009351290
_cell_length_a     8.06194
_cell_length_b     8.06194
_cell_length_c     8.06194
_cell_angle_alpha  137.91068
_cell_angle_beta   137.56997
_cell_angle_gamma  61.30137
_cell_volume       234.30718
_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 0.86198 0.36198 0.50000 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  La3 La 0.13802 0.63802 0.50000 1.00000
  Th1 Th 0.26088 0.26088 0.00000 1.00000
  Th2 Th 0.73912 0.73912 0.00000 1.00000
  Zr1 Zr 0.38209 0.88209 0.50000 1.00000
  Zr2 Zr 0.61791 0.11791 0.50000 1.00000
  Zr3 Zr 0.50000 0.50000 0.00000 1.00000
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