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La2Pr6Sc

Alexandria ALEX

Alex-ID: agm005656326 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La2Pr6Sc
Alex-ID
agm005656326
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
325.49
ų
Cell a
5.5507
Å
Cell b
8.4714
Å
Cell c
8.4714
Å
α angle
54.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr6Sc
La
2.00 · 22.2%
Pr
6.00 · 66.7%
Sc
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2113
eV/atom
Formation energy
0.2075
eV/atom
Corrected total energy
-43.0222
eV
Raw total energy
-43.0222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3312
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_318_spg189

Decomposition

La3Pr5 Pr Sc

Computed at

2023-07-09 11:58:31.895939

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: agm005656326).

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 agm005656326
data_agm005656326
_cell_length_a     5.55073
_cell_length_b     8.47138
_cell_length_c     8.47138
_cell_angle_alpha  54.79555
_cell_angle_beta   89.99976
_cell_angle_gamma  89.99976
_cell_volume       325.48679
_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 0.50001 0.22978 0.22978 1.00000
  La2 La 0.50000 0.77022 0.77022 1.00000
  Pr1 Pr 0.00000 0.57569 0.14118 1.00000
  Pr2 Pr 1.00000 0.85882 0.42431 1.00000
  Pr3 Pr 1.00000 0.42431 0.85882 1.00000
  Pr4 Pr 0.50000 0.73907 0.26093 1.00000
  Pr5 Pr 0.00000 0.14118 0.57569 1.00000
  Pr6 Pr 0.50000 0.26093 0.73907 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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