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PmNd5Y2Er

Alexandria ALEX

Alex-ID: agm005153591 · Space group: Cmc2_1 (#36)

Basic Information

Formula
PmNd5Y2Er
Alex-ID
agm005153591
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
627.64
ų
Cell a
5.6916
Å
Cell b
10.6353
Å
Cell c
10.7612
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd5Y2Er
Pm
2.00 · 11.1%
Nd
10.00 · 55.6%
Y
4.00 · 22.2%
Er
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1462
eV/atom
Formation energy
0.1411
eV/atom
Corrected total energy
-89.6627
eV
Raw total energy
-89.6627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
28.9256
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

PmNd3Y4 Pm2Nd Pm2NdEr6 Nd

Computed at

2023-01-19 15:52:40.084104

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: agm005153591).

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 agm005153591
data_agm005153591
_cell_length_a     5.69156
_cell_length_b     10.63530
_cell_length_c     10.76115
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.52025
_cell_volume       627.63613
_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 0.79836 0.59672 0.50900 1.00000
  Pm2 Pm 0.20164 0.40328 0.00900 1.00000
  Nd1 Nd 0.39168 0.78336 0.02434 1.00000
  Nd2 Nd 0.71834 0.43668 0.80866 1.00000
  Nd3 Nd 0.48043 0.96086 0.74343 1.00000
  Nd4 Nd 0.29633 0.59266 0.70298 1.00000
  Nd5 Nd 0.98282 0.96563 0.52118 1.00000
  Nd6 Nd 0.60832 0.21664 0.52434 1.00000
  Nd7 Nd 0.28166 0.56332 0.30866 1.00000
  Nd8 Nd 0.51957 0.03914 0.24343 1.00000
  Nd9 Nd 0.70367 0.40734 0.20298 1.00000
  Nd10 Nd 0.01718 0.03437 0.02118 1.00000
  Y1 Y 0.88370 0.76740 0.81663 1.00000
  Y2 Y 0.11051 0.22101 0.73723 1.00000
  Y3 Y 0.11630 0.23260 0.31663 1.00000
  Y4 Y 0.88949 0.77899 0.23723 1.00000
  Er1 Er 0.59058 0.18116 0.96052 1.00000
  Er2 Er 0.40942 0.81884 0.46052 1.00000
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