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PmNdY2Er5

Alexandria ALEX

Alex-ID: agm005146442 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
PmNdY2Er5
Alex-ID
agm005146442
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
580.61
ų
Cell a
8.7758
Å
Cell b
8.7758
Å
Cell c
9.7644
Å
α angle
116.70
°
β angle
116.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNdY2Er5
Pm
2.00 · 11.1%
Nd
2.00 · 11.1%
Y
4.00 · 22.2%
Er
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2975
eV/atom
Formation energy
0.2901
eV/atom
Corrected total energy
-85.3054
eV
Raw total energy
-85.3054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.2216
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

Pm(NdY3)2 NdYEr Pm2NdEr6 YEr5

Computed at

2023-01-19 15:21:11.966307

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: agm005146442).

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 agm005146442
data_agm005146442
_cell_length_a     8.77579
_cell_length_b     8.77579
_cell_length_c     9.76442
_cell_angle_alpha  116.70367
_cell_angle_beta   116.70367
_cell_angle_gamma  90.00000
_cell_volume       580.61305
_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 0.25000 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 0.11626 0.38374 0.00000 1.00000
  Y2 Y 0.61626 0.11626 0.00000 1.00000
  Y3 Y 0.38374 0.88374 1.00000 1.00000
  Y4 Y 0.88374 0.61626 0.00000 1.00000
  Er1 Er 0.93043 0.43043 0.27061 1.00000
  Er2 Er 0.65982 0.15982 0.72939 1.00000
  Er3 Er 0.06957 0.56957 0.72939 1.00000
  Er4 Er 0.15982 0.06957 0.72939 1.00000
  Er5 Er 0.56957 0.65982 0.72939 1.00000
  Er6 Er 0.84018 0.93043 0.27061 1.00000
  Er7 Er 0.43043 0.34018 0.27061 1.00000
  Er8 Er 0.34018 0.84018 0.27061 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.00000 0.00000 0.00000 1.00000
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