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La2Pm5NdY

Alexandria ALEX

Alex-ID: agm005146263 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
La2Pm5NdY
Alex-ID
agm005146263
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
630.90
ų
Cell a
8.7955
Å
Cell b
8.7955
Å
Cell c
10.2561
Å
α angle
115.39
°
β angle
115.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm5NdY
La
4.00 · 22.2%
Pm
10.00 · 55.6%
Nd
2.00 · 11.1%
Y
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2514
eV/atom
Formation energy
0.2443
eV/atom
Corrected total energy
-85.2889
eV
Raw total energy
-85.2889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.4658
Total magnetisation
-0.0022
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Pm5Y Pm3NdY4 Pm2Nd LaPm

Computed at

2023-01-26 03:07:35.226837

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: agm005146263).

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 agm005146263
data_agm005146263
_cell_length_a     8.79553
_cell_length_b     8.79553
_cell_length_c     10.25612
_cell_angle_alpha  115.39106
_cell_angle_beta   115.39106
_cell_angle_gamma  90.00000
_cell_volume       630.89748
_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 0.11909 0.38091 0.00000 1.00000
  La2 La 0.61909 0.11909 0.00000 1.00000
  La3 La 0.38091 0.88091 1.00000 1.00000
  La4 La 0.88091 0.61909 0.00000 1.00000
  Pm1 Pm 0.92359 0.42359 0.28370 1.00000
  Pm2 Pm 0.63989 0.13989 0.71630 1.00000
  Pm3 Pm 0.07641 0.57641 0.71630 1.00000
  Pm4 Pm 0.13989 0.07641 0.71630 1.00000
  Pm5 Pm 0.57641 0.63989 0.71630 1.00000
  Pm6 Pm 0.86011 0.92359 0.28370 1.00000
  Pm7 Pm 0.42359 0.36011 0.28370 1.00000
  Pm8 Pm 0.36011 0.86011 0.28370 1.00000
  Pm9 Pm 0.50000 0.50000 0.00000 1.00000
  Pm10 Pm 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.25000 0.25000 0.50000 1.00000
  Nd2 Nd 0.75000 0.75000 0.50000 1.00000
  Y1 Y 0.25000 0.75000 0.50000 1.00000
  Y2 Y 0.75000 0.25000 0.50000 1.00000
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