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Pm2NdSmY5

Alexandria ALEX

Alex-ID: agm005153401 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Pm2NdSmY5
Alex-ID
agm005153401
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
599.83
ų
Cell a
8.7750
Å
Cell b
8.7750
Å
Cell c
9.9591
Å
α angle
116.14
°
β angle
116.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2NdSmY5
Pm
4.00 · 22.2%
Nd
2.00 · 11.1%
Sm
2.00 · 11.1%
Y
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2508
eV/atom
Formation energy
0.2417
eV/atom
Corrected total energy
-98.2748
eV
Raw total energy
-98.2748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.9051
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Pm2NdY6 Sm2Y Pm(NdY3)2 Pm3NdY4

Computed at

2023-01-19 16:52:20.724241

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: agm005153401).

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 agm005153401
data_agm005153401
_cell_length_a     8.77499
_cell_length_b     8.77499
_cell_length_c     9.95915
_cell_angle_alpha  116.13892
_cell_angle_beta   116.13892
_cell_angle_gamma  90.00000
_cell_volume       599.83464
_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
  Pm1 Pm 0.11655 0.38345 0.00000 1.00000
  Pm2 Pm 0.61655 0.11655 1.00000 1.00000
  Pm3 Pm 0.38345 0.88345 0.00000 1.00000
  Pm4 Pm 0.88345 0.61655 0.00000 1.00000
  Nd1 Nd 0.25000 0.25000 0.50000 1.00000
  Nd2 Nd 0.75000 0.75000 0.50000 1.00000
  Sm1 Sm 0.25000 0.75000 0.50000 1.00000
  Sm2 Sm 0.75000 0.25000 0.50000 1.00000
  Y1 Y 0.92835 0.42835 0.27246 1.00000
  Y2 Y 0.65590 0.15590 0.72754 1.00000
  Y3 Y 0.07165 0.57165 0.72754 1.00000
  Y4 Y 0.15590 0.07165 0.72754 1.00000
  Y5 Y 0.57165 0.65590 0.72754 1.00000
  Y6 Y 0.84410 0.92835 0.27246 1.00000
  Y7 Y 0.42835 0.34410 0.27246 1.00000
  Y8 Y 0.34410 0.84410 0.27246 1.00000
  Y9 Y 0.50000 0.50000 0.00000 1.00000
  Y10 Y 0.00000 0.00000 0.00000 1.00000
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