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Pm2NdYEr2

Alexandria ALEX

Alex-ID: agm004738579 · Space group: Pnnm (#58)

Basic Information

Formula
Pm2NdYEr2
Alex-ID
agm004738579
Elements
4
Sites
12
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
393.36
ų
Cell a
5.6658
Å
Cell b
9.8441
Å
Cell c
7.0527
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2NdYEr2
Pm
4.00 · 33.3%
Nd
2.00 · 16.7%
Y
2.00 · 16.7%
Er
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0699
eV/atom
Formation energy
0.0629
eV/atom
Corrected total energy
-58.9705
eV
Raw total energy
-58.9705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
19.3457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_280_spg26

Decomposition

Pm3NdY4 PmNd3Y4 Pm2Nd Pm2NdEr6

Computed at

2022-07-13 16:23:23.745358

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: agm004738579).

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 agm004738579
data_agm004738579
_cell_length_a     5.66579
_cell_length_b     9.84409
_cell_length_c     7.05270
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       393.36166
_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 0.50000 0.83341 0.25229 1.00000
  Pm2 Pm 0.50000 0.16659 0.74771 1.00000
  Pm3 Pm 0.00000 0.66659 0.75229 1.00000
  Pm4 Pm 0.00000 0.33341 0.24771 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.16692 0.24990 1.00000
  Er2 Er 0.00000 0.66692 0.25010 1.00000
  Er3 Er 0.50000 0.83308 0.75010 1.00000
  Er4 Er 0.00000 0.33308 0.74990 1.00000
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