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Pm4Nd3Sc

Alexandria ALEX

Alex-ID: agm003554707 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Pm4Nd3Sc
Alex-ID
agm003554707
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
539.69
ų
Cell a
6.3198
Å
Cell b
7.3272
Å
Cell c
11.6547
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Nd3Sc
Pm
8.00 · 50.0%
Nd
6.00 · 37.5%
Sc
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
0.0472
eV/atom
Corrected total energy
-78.5472
eV
Raw total energy
-78.5471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
28.0679
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_360_spg31

Decomposition

Pm2Nd Nd Sc

Computed at

2022-03-23 01:31:57.420751

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: agm003554707).

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 agm003554707
data_agm003554707
_cell_length_a     6.31984
_cell_length_b     7.32724
_cell_length_c     11.65471
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       539.69441
_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 0.15282 0.87349 0.00000 1.00000
  Pm2 Pm 0.64255 0.12797 0.00000 1.00000
  Pm3 Pm 0.98611 0.12819 0.24331 1.00000
  Pm4 Pm 0.48611 0.87181 0.25669 1.00000
  Pm5 Pm 0.14255 0.87203 0.50000 1.00000
  Pm6 Pm 0.65282 0.12651 0.50000 1.00000
  Pm7 Pm 0.48611 0.87181 0.74331 1.00000
  Pm8 Pm 0.98611 0.12819 0.75669 1.00000
  Nd1 Nd 0.64708 0.62425 0.00000 1.00000
  Nd2 Nd 0.97791 0.62127 0.24896 1.00000
  Nd3 Nd 0.47791 0.37873 0.25104 1.00000
  Nd4 Nd 0.14708 0.37575 0.50000 1.00000
  Nd5 Nd 0.47791 0.37873 0.74896 1.00000
  Nd6 Nd 0.97791 0.62127 0.75104 1.00000
  Sc1 Sc 0.14479 0.37630 0.00000 1.00000
  Sc2 Sc 0.64479 0.62370 0.50000 1.00000
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