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Pm2NdY5Sc

Alexandria ALEX

Alex-ID: agm005152604 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pm2NdY5Sc
Alex-ID
agm005152604
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
586.80
ų
Cell a
5.6191
Å
Cell b
10.3650
Å
Cell c
10.4671
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2NdY5Sc
Pm
4.00 · 22.2%
Nd
2.00 · 11.1%
Y
10.00 · 55.6%
Sc
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1683
eV/atom
Formation energy
0.1564
eV/atom
Corrected total energy
-103.0263
eV
Raw total energy
-103.0263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
26.8620
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Pm2NdY6 Pm3NdY4 NdYSc6 PmY2

Computed at

2023-01-19 13:53:53.654552

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: agm005152604).

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 agm005152604
data_agm005152604
_cell_length_a     5.61905
_cell_length_b     10.36497
_cell_length_c     10.46710
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.72734
_cell_volume       586.79532
_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 0.88847 0.77695 0.81417 1.00000
  Pm2 Pm 0.11506 0.23013 0.73404 1.00000
  Pm3 Pm 0.11153 0.22305 0.31417 1.00000
  Pm4 Pm 0.88494 0.76987 0.23404 1.00000
  Nd1 Nd 0.58806 0.17612 0.95274 1.00000
  Nd2 Nd 0.41194 0.82388 0.45274 1.00000
  Y1 Y 0.37055 0.74109 0.01974 1.00000
  Y2 Y 0.72632 0.45264 0.83021 1.00000
  Y3 Y 0.48110 0.96221 0.73806 1.00000
  Y4 Y 0.29665 0.59329 0.70172 1.00000
  Y5 Y 0.98301 0.96603 0.51769 1.00000
  Y6 Y 0.62945 0.25891 0.51974 1.00000
  Y7 Y 0.27368 0.54736 0.33021 1.00000
  Y8 Y 0.51890 0.03779 0.23806 1.00000
  Y9 Y 0.70335 0.40671 0.20172 1.00000
  Y10 Y 0.01699 0.03397 0.01769 1.00000
  Sc1 Sc 0.80665 0.61329 0.51559 1.00000
  Sc2 Sc 0.19335 0.38671 0.01559 1.00000
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