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La10Pr3

Alexandria ALEX

Alex-ID: agm017184817 · Space group: P-1 (#2)

Basic Information

Formula
La10Pr3
Alex-ID
agm017184817
Elements
2
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
474.29
ų
Cell a
6.4571
Å
Cell b
8.3134
Å
Cell c
9.8560
Å
α angle
75.21
°
β angle
70.83
°
γ angle
75.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La10Pr3
La
10.00 · 76.9%
Pr
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
0.0105
eV/atom
Corrected total energy
-63.4895
eV
Raw total energy
-63.4895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.5041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B10_108_spg2

Decomposition

La5Pr La2Pr

Computed at

2025-01-18 10:12:16

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: agm017184817).

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 agm017184817
data_agm017184817
_cell_length_a     6.45707
_cell_length_b     8.31341
_cell_length_c     9.85601
_cell_angle_alpha  75.21368
_cell_angle_beta   70.82667
_cell_angle_gamma  75.03967
_cell_volume       474.29210
_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 0.22941 0.61518 0.46230 1.00000
  La2 La 0.77059 0.38482 0.53770 1.00000
  La3 La 0.92340 0.46237 0.84570 1.00000
  La4 La 0.07660 0.53763 0.15430 1.00000
  La5 La 0.84740 0.92268 0.69186 1.00000
  La6 La 0.15260 0.07732 0.30814 1.00000
  La7 La 0.69222 0.84547 0.38573 1.00000
  La8 La 0.61472 0.30710 0.23179 1.00000
  La9 La 0.38528 0.69290 0.76821 1.00000
  La10 La 0.30778 0.15453 0.61427 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.46132 0.23093 0.92262 1.00000
  Pr3 Pr 0.53868 0.76907 0.07738 1.00000
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