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Pm(Nd3Sc)2

Alexandria ALEX

Alex-ID: agm005656402 · Space group: C2/c (#15)

Basic Information

Formula
Pm(Nd3Sc)2
Alex-ID
agm005656402
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
590.48
ų
Cell a
12.1686
Å
Cell b
7.3826
Å
Cell c
7.3826
Å
α angle
87.20
°
β angle
70.84
°
γ angle
70.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Nd3Sc)2
Pm
2.00 · 11.1%
Nd
12.00 · 66.7%
Sc
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1829
eV/atom
Formation energy
0.1823
eV/atom
Corrected total energy
-88.8148
eV
Raw total energy
-88.8148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
28.1261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2396_spg15

Decomposition

Pm2Nd Nd Sc

Computed at

2023-07-09 10:20:30.348888

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: agm005656402).

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 agm005656402
data_agm005656402
_cell_length_a     12.16864
_cell_length_b     7.38261
_cell_length_c     7.38259
_cell_angle_alpha  87.19755
_cell_angle_beta   70.83850
_cell_angle_gamma  70.83837
_cell_volume       590.48266
_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 0.25000 0.04536 0.95464 1.00000
  Pm2 Pm 0.75000 0.95464 0.04536 1.00000
  Nd1 Nd 0.60474 0.77228 0.49494 1.00000
  Nd2 Nd 0.89526 0.50506 0.22772 1.00000
  Nd3 Nd 0.39526 0.22772 0.50506 1.00000
  Nd4 Nd 0.10474 0.49494 0.77228 1.00000
  Nd5 Nd 0.93434 0.04507 0.26045 1.00000
  Nd6 Nd 0.56566 0.73954 0.95493 1.00000
  Nd7 Nd 0.06566 0.95493 0.73955 1.00000
  Nd8 Nd 0.43434 0.26046 0.04507 1.00000
  Nd9 Nd 0.15362 0.63504 0.21784 1.00000
  Nd10 Nd 0.34638 0.78216 0.36496 1.00000
  Nd11 Nd 0.84638 0.36496 0.78216 1.00000
  Nd12 Nd 0.65362 0.21784 0.63504 1.00000
  Sc1 Sc 0.36894 0.60268 0.76536 1.00000
  Sc2 Sc 0.13106 0.23464 0.39733 1.00000
  Sc3 Sc 0.63106 0.39732 0.23464 1.00000
  Sc4 Sc 0.86894 0.76536 0.60267 1.00000
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