Navigation

HEAS Data Platform · Materials Science Database

LaPr5Y2Th

Alexandria ALEX

Alex-ID: agm005153123 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LaPr5Y2Th
Alex-ID
agm005153123
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
637.47
ų
Cell a
5.7999
Å
Cell b
10.6725
Å
Cell c
10.7011
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr5Y2Th
La
2.00 · 11.1%
Pr
10.00 · 55.6%
Y
4.00 · 22.2%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1631
eV/atom
Formation energy
0.1564
eV/atom
Corrected total energy
-95.5762
eV
Raw total energy
-95.5762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
26.0612
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

PrY2 La3Pr5 LaTh4 Pr

Computed at

2023-01-19 15:12:18.543410

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: agm005153123).

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 agm005153123
data_agm005153123
_cell_length_a     5.79989
_cell_length_b     10.67245
_cell_length_c     10.70115
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.76679
_cell_volume       637.46929
_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 0.58653 0.17305 0.94749 1.00000
  La2 La 0.41347 0.82695 0.44749 1.00000
  Pr1 Pr 0.38624 0.77248 0.02706 1.00000
  Pr2 Pr 0.72163 0.44327 0.81491 1.00000
  Pr3 Pr 0.47786 0.95572 0.74142 1.00000
  Pr4 Pr 0.29099 0.58197 0.70063 1.00000
  Pr5 Pr 0.98351 0.96702 0.52491 1.00000
  Pr6 Pr 0.61376 0.22752 0.52706 1.00000
  Pr7 Pr 0.27837 0.55673 0.31491 1.00000
  Pr8 Pr 0.52214 0.04428 0.24142 1.00000
  Pr9 Pr 0.70901 0.41803 0.20063 1.00000
  Pr10 Pr 0.01649 0.03298 0.02491 1.00000
  Y1 Y 0.88363 0.76725 0.81944 1.00000
  Y2 Y 0.11227 0.22453 0.73568 1.00000
  Y3 Y 0.11637 0.23275 0.31944 1.00000
  Y4 Y 0.88773 0.77547 0.23568 1.00000
  Th1 Th 0.80035 0.60070 0.51242 1.00000
  Th2 Th 0.19965 0.39930 0.01242 1.00000
Get direct link