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La5PmNdY2

Alexandria ALEX

Alex-ID: agm005146262 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
La5PmNdY2
Alex-ID
agm005146262
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
645.97
ų
Cell a
8.9846
Å
Cell b
8.9846
Å
Cell c
10.2175
Å
α angle
116.08
°
β angle
116.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5PmNdY2
La
10.00 · 55.6%
Pm
2.00 · 11.1%
Nd
2.00 · 11.1%
Y
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2833
eV/atom
Formation energy
0.2737
eV/atom
Corrected total energy
-89.2466
eV
Raw total energy
-89.2466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.9472
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

LaY2 La2Nd La5Nd LaPm

Computed at

2023-01-19 14:44:47.423754

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: agm005146262).

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 agm005146262
data_agm005146262
_cell_length_a     8.98463
_cell_length_b     8.98463
_cell_length_c     10.21751
_cell_angle_alpha  116.08271
_cell_angle_beta   116.08271
_cell_angle_gamma  90.00000
_cell_volume       645.96876
_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 0.94311 0.44311 0.28238 1.00000
  La2 La 0.66074 0.16074 0.71762 1.00000
  La3 La 0.05689 0.55689 0.71762 1.00000
  La4 La 0.16074 0.05689 0.71762 1.00000
  La5 La 0.55689 0.66074 0.71762 1.00000
  La6 La 0.83926 0.94311 0.28238 1.00000
  La7 La 0.44311 0.33926 0.28238 1.00000
  La8 La 0.33926 0.83926 0.28238 1.00000
  La9 La 0.50000 0.50000 0.00000 1.00000
  La10 La 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.25000 0.25000 0.50000 1.00000
  Pm2 Pm 0.75000 0.75000 0.50000 1.00000
  Nd1 Nd 0.25000 0.75000 0.50000 1.00000
  Nd2 Nd 0.75000 0.25000 0.50000 1.00000
  Y1 Y 0.11868 0.38132 0.00000 1.00000
  Y2 Y 0.61868 0.11868 1.00000 1.00000
  Y3 Y 0.38132 0.88132 0.00000 1.00000
  Y4 Y 0.88132 0.61868 0.00000 1.00000
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