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LaPr2Th5

Alexandria ALEX

Alex-ID: agm012278352 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
LaPr2Th5
Alex-ID
agm012278352
Elements
3
Sites
32
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
1,078.46
ų
Cell a
7.2457
Å
Cell b
11.7568
Å
Cell c
12.6599
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr2Th5
La
4.00 · 12.5%
Pr
8.00 · 25.0%
Th
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0795
eV/atom
Formation energy
0.0695
eV/atom
Corrected total energy
-204.2049
eV
Raw total energy
-204.2049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
49.1158
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_256_spg55

Decomposition

Th Pr LaTh4

Computed at

2024-05-29 18:38:33.660388

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: agm012278352).

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 agm012278352
data_agm012278352
_cell_length_a     7.24573
_cell_length_b     11.75681
_cell_length_c     12.65991
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1078.45511
_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 0.75532 0.58808 1.00000
  La2 La 0.50000 0.24468 0.41192 1.00000
  La3 La 0.50000 0.25532 0.91192 1.00000
  La4 La 0.50000 0.74468 0.08808 1.00000
  Pr1 Pr 0.00000 0.74513 0.08628 1.00000
  Pr2 Pr 0.00000 0.25487 0.91372 1.00000
  Pr3 Pr 0.00000 0.24513 0.41372 1.00000
  Pr4 Pr 0.00000 0.75487 0.58628 1.00000
  Pr5 Pr 0.25030 0.00000 0.00000 1.00000
  Pr6 Pr 0.74970 0.50000 0.50000 1.00000
  Pr7 Pr 0.74970 0.00000 0.00000 1.00000
  Pr8 Pr 0.25030 0.50000 0.50000 1.00000
  Th1 Th 0.25161 0.74720 0.83182 1.00000
  Th2 Th 0.25161 0.25280 0.16818 1.00000
  Th3 Th 0.74839 0.24720 0.66818 1.00000
  Th4 Th 0.74839 0.75280 0.33182 1.00000
  Th5 Th 0.74839 0.25280 0.16818 1.00000
  Th6 Th 0.74839 0.74720 0.83182 1.00000
  Th7 Th 0.25161 0.75280 0.33182 1.00000
  Th8 Th 0.25161 0.24720 0.66818 1.00000
  Th9 Th 0.50000 0.49968 0.75396 1.00000
  Th10 Th 0.50000 0.50032 0.24604 1.00000
  Th11 Th 0.50000 0.99968 0.74604 1.00000
  Th12 Th 0.50000 0.00032 0.25396 1.00000
  Th13 Th 0.00000 0.49978 0.75376 1.00000
  Th14 Th 0.00000 0.50022 0.24624 1.00000
  Th15 Th 0.00000 0.99978 0.74624 1.00000
  Th16 Th 0.00000 0.00022 0.25376 1.00000
  Th17 Th 0.24973 0.50000 0.00000 1.00000
  Th18 Th 0.75027 0.00000 0.50000 1.00000
  Th19 Th 0.75027 0.50000 0.00000 1.00000
  Th20 Th 0.24973 0.00000 0.50000 1.00000
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