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La7Pr2Y3

Alexandria ALEX

Alex-ID: agm026239983 · Space group: C2/m (#12)

Basic Information

Formula
La7Pr2Y3
Alex-ID
agm026239983
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
426.24
ų
Cell a
17.9257
Å
Cell b
17.9257
Å
Cell c
6.3342
Å
α angle
86.34
°
β angle
93.66
°
γ angle
167.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7Pr2Y3
La
7.00 · 58.3%
Pr
2.00 · 16.7%
Y
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
0.0052
eV/atom
Corrected total energy
-63.3872
eV
Raw total energy
-63.3871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
17.7923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_103_spg10

Decomposition

La5Pr La2Pr LaY2

Computed at

2024-12-09 22:47:41

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: agm026239983).

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 agm026239983
data_agm026239983
_cell_length_a     17.92569
_cell_length_b     17.92569
_cell_length_c     6.33424
_cell_angle_alpha  86.34313
_cell_angle_beta   93.65687
_cell_angle_gamma  167.88664
_cell_volume       426.23870
_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 0.25091 0.74909 0.24832 1.00000
  La2 La 0.74909 0.25091 0.75168 1.00000
  La3 La 0.58450 0.41550 0.68983 1.00000
  La4 La 0.00000 0.00000 0.50000 1.00000
  La5 La 0.41550 0.58450 0.31017 1.00000
  La6 La 0.91607 0.08393 0.80951 1.00000
  La7 La 0.08393 0.91607 0.19049 1.00000
  Pr1 Pr 0.66732 0.33268 0.38196 1.00000
  Pr2 Pr 0.33268 0.66732 0.61804 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.16680 0.83320 0.88360 1.00000
  Y3 Y 0.83320 0.16680 0.11640 1.00000
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