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La11Pr2

Alexandria ALEX

Alex-ID: agm017018768 · Space group: P-1 (#2)

Basic Information

Formula
La11Pr2
Alex-ID
agm017018768
Elements
2
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
474.06
ų
Cell a
6.4543
Å
Cell b
8.3083
Å
Cell c
9.8624
Å
α angle
75.24
°
β angle
70.79
°
γ angle
75.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La11Pr2
La
11.00 · 84.6%
Pr
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
0.0089
eV/atom
Corrected total energy
-63.6542
eV
Raw total energy
-63.6542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.1990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B11_15_spg2

Decomposition

La5Pr La9Pr

Computed at

2025-01-15 00:50:09

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: agm017018768).

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 agm017018768
data_agm017018768
_cell_length_a     6.45430
_cell_length_b     8.30825
_cell_length_c     9.86245
_cell_angle_alpha  75.23623
_cell_angle_beta   70.79144
_cell_angle_gamma  75.04422
_cell_volume       474.05982
_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 0.26712 0.38499 0.53843 1.00000
  La2 La 0.73288 0.61501 0.46157 1.00000
  La3 La 0.96221 0.22914 0.92332 1.00000
  La4 La 0.03779 0.77086 0.07668 1.00000
  La5 La 0.19120 0.84754 0.38429 1.00000
  La6 La 0.88464 0.69314 0.76897 1.00000
  La7 La 0.11536 0.30686 0.23103 1.00000
  La8 La 0.80880 0.15246 0.61571 1.00000
  La9 La 0.50000 0.00000 0.00000 1.00000
  La10 La 0.34544 0.92404 0.69134 1.00000
  La11 La 0.65456 0.07596 0.30866 1.00000
  Pr1 Pr 0.42298 0.46187 0.84578 1.00000
  Pr2 Pr 0.57702 0.53813 0.15422 1.00000
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