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LaCe5Th2

Alexandria ALEX

Alex-ID: agm047873789 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
LaCe5Th2
Alex-ID
agm047873789
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
231.94
ų
Cell a
6.8903
Å
Cell b
6.8903
Å
Cell c
6.8903
Å
α angle
119.79
°
β angle
119.84
°
γ angle
90.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe5Th2
La
1.00 · 12.5%
Ce
5.00 · 62.5%
Th
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
0.0371
eV/atom
Corrected total energy
-49.1444
eV
Raw total energy
-49.1444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8253
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C5_820_spg1

Decomposition

Ce3Th CeTh3 La

Computed at

2025-01-21 02:34:35

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: agm047873789).

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 agm047873789
data_agm047873789
_cell_length_a     6.89031
_cell_length_b     6.89031
_cell_length_c     6.89031
_cell_angle_alpha  119.79478
_cell_angle_beta   119.84327
_cell_angle_gamma  90.31374
_cell_volume       231.94263
_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 0.50000 0.00000 1.00000
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.50000 0.50000 0.50000 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Ce5 Ce 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.50000 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
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