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LaPr2Y5Th

Alexandria ALEX

Alex-ID: agm005153128 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
LaPr2Y5Th
Alex-ID
agm005153128
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
605.11
ų
Cell a
8.7658
Å
Cell b
8.7658
Å
Cell c
10.0218
Å
α angle
115.93
°
β angle
115.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr2Y5Th
La
2.00 · 11.1%
Pr
4.00 · 22.2%
Y
10.00 · 55.6%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2772
eV/atom
Formation energy
0.2661
eV/atom
Corrected total energy
-103.6768
eV
Raw total energy
-103.6768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.4635
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

PrY2 LaY2 La3Pr5 LaTh4

Computed at

2023-01-19 16:43:46.629378

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: agm005153128).

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 agm005153128
data_agm005153128
_cell_length_a     8.76578
_cell_length_b     8.76578
_cell_length_c     10.02181
_cell_angle_alpha  115.93400
_cell_angle_beta   115.93400
_cell_angle_gamma  90.00000
_cell_volume       605.11437
_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 0.25000 0.75000 0.50000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
  Pr1 Pr 0.11736 0.38264 0.00000 1.00000
  Pr2 Pr 0.61736 0.11736 1.00000 1.00000
  Pr3 Pr 0.38264 0.88264 0.00000 1.00000
  Pr4 Pr 0.88264 0.61736 0.00000 1.00000
  Y1 Y 0.92762 0.42762 0.27702 1.00000
  Y2 Y 0.65060 0.15060 0.72298 1.00000
  Y3 Y 0.07238 0.57238 0.72298 1.00000
  Y4 Y 0.15060 0.07238 0.72298 1.00000
  Y5 Y 0.57238 0.65060 0.72298 1.00000
  Y6 Y 0.84940 0.92762 0.27702 1.00000
  Y7 Y 0.42762 0.34940 0.27702 1.00000
  Y8 Y 0.34940 0.84940 0.27702 1.00000
  Y9 Y 0.50000 0.50000 0.00000 1.00000
  Y10 Y 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.25000 0.25000 0.50000 1.00000
  Th2 Th 0.75000 0.75000 0.50000 1.00000
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