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La4Pr2NdSc

Alexandria ALEX

Alex-ID: agm004862736 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La4Pr2NdSc
Alex-ID
agm004862736
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
278.51
ų
Cell a
6.0461
Å
Cell b
6.0395
Å
Cell c
9.7308
Å
α angle
51.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pr2NdSc
La
4.00 · 50.0%
Pr
2.00 · 25.0%
Nd
1.00 · 12.5%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
0.0990
eV/atom
Corrected total energy
-39.5893
eV
Raw total energy
-39.5893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

LaPr La2Pr La4PrNd2Sc Sc

Computed at

2022-07-20 03:16:22.712322

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: agm004862736).

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 agm004862736
data_agm004862736
_cell_length_a     6.04611
_cell_length_b     6.03953
_cell_length_c     9.73078
_cell_angle_alpha  51.61070
_cell_angle_beta   89.99955
_cell_angle_gamma  89.99952
_cell_volume       278.50804
_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 0.76423 0.73553 1.00000
  La2 La 1.00000 0.23577 0.26447 1.00000
  La3 La 0.50000 0.73167 0.26840 1.00000
  La4 La 0.50000 0.26833 0.73160 1.00000
  Pr1 Pr 0.00000 0.00000 1.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 1.00000 1.00000
  Sc1 Sc 0.00000 0.49999 0.50000 1.00000
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