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La3Pr10

Alexandria ALEX

Alex-ID: agm010219237 · Space group: P-1 (#2)

Basic Information

Formula
La3Pr10
Alex-ID
agm010219237
Elements
2
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
474.75
ų
Cell a
6.4582
Å
Cell b
6.4490
Å
Cell c
13.4015
Å
α angle
118.65
°
β angle
94.74
°
γ angle
99.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pr10
La
3.00 · 23.1%
Pr
10.00 · 76.9%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
0.0158
eV/atom
Corrected total energy
-62.4157
eV
Raw total energy
-62.4157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.0589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B10_116_spg2

Decomposition

La3Pr5 Pr

Computed at

2024-05-04 10:54:21.110280

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: agm010219237).

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 agm010219237
data_agm010219237
_cell_length_a     6.45824
_cell_length_b     6.44900
_cell_length_c     13.40153
_cell_angle_alpha  118.65052
_cell_angle_beta   94.73642
_cell_angle_gamma  99.43238
_cell_volume       474.75383
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.46124 0.92184 0.84643 1.00000
  La3 La 0.53876 0.07816 0.15357 1.00000
  Pr1 Pr 0.23087 0.46078 0.92273 1.00000
  Pr2 Pr 0.76913 0.53922 0.07727 1.00000
  Pr3 Pr 0.15340 0.30631 0.61449 1.00000
  Pr4 Pr 0.84660 0.69369 0.38551 1.00000
  Pr5 Pr 0.07707 0.15496 0.30810 1.00000
  Pr6 Pr 0.30771 0.61645 0.23184 1.00000
  Pr7 Pr 0.69229 0.38355 0.76816 1.00000
  Pr8 Pr 0.92293 0.84504 0.69190 1.00000
  Pr9 Pr 0.61494 0.23089 0.46120 1.00000
  Pr10 Pr 0.38506 0.76911 0.53880 1.00000
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