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Pm5NdY2Er

Alexandria ALEX

Alex-ID: agm005146441 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pm5NdY2Er
Alex-ID
agm005146441
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
617.21
ų
Cell a
5.7142
Å
Cell b
10.5407
Å
Cell c
10.6457
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5NdY2Er
Pm
10.00 · 55.6%
Nd
2.00 · 11.1%
Y
4.00 · 22.2%
Er
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1510
eV/atom
Formation energy
0.1451
eV/atom
Corrected total energy
-89.4173
eV
Raw total energy
-89.4173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
29.1787
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Pm5Y PmEr2 Pm3NdY4 Pm2Nd

Computed at

2023-01-19 15:58:10.832039

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: agm005146441).

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 agm005146441
data_agm005146441
_cell_length_a     5.71422
_cell_length_b     10.54073
_cell_length_c     10.64569
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.72702
_cell_volume       617.20714
_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 0.38769 0.77537 0.02274 1.00000
  Pm2 Pm 0.71914 0.43828 0.81342 1.00000
  Pm3 Pm 0.48016 0.96031 0.74125 1.00000
  Pm4 Pm 0.29745 0.59491 0.70664 1.00000
  Pm5 Pm 0.98173 0.96345 0.52115 1.00000
  Pm6 Pm 0.61231 0.22463 0.52274 1.00000
  Pm7 Pm 0.28086 0.56172 0.31342 1.00000
  Pm8 Pm 0.51984 0.03969 0.24125 1.00000
  Pm9 Pm 0.70255 0.40509 0.20664 1.00000
  Pm10 Pm 0.01827 0.03655 0.02115 1.00000
  Nd1 Nd 0.58734 0.17467 0.95533 1.00000
  Nd2 Nd 0.41266 0.82533 0.45533 1.00000
  Y1 Y 0.88430 0.76859 0.81901 1.00000
  Y2 Y 0.11308 0.22617 0.73338 1.00000
  Y3 Y 0.11570 0.23141 0.31901 1.00000
  Y4 Y 0.88692 0.77383 0.23338 1.00000
  Er1 Er 0.79982 0.59965 0.51104 1.00000
  Er2 Er 0.20018 0.40035 0.01104 1.00000
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