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PmNd7Sc2

Alexandria ALEX

Alex-ID: agm003508784 · Space group: Cmmm (#65)

Basic Information

Formula
PmNd7Sc2
Alex-ID
agm003508784
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
395.14
ų
Cell a
5.6509
Å
Cell b
8.9702
Å
Cell c
8.9703
Å
α angle
119.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd7Sc2
Pm
1.00 · 10.0%
Nd
7.00 · 70.0%
Sc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.5975
eV/atom
Formation energy
0.5970
eV/atom
Corrected total energy
-44.8502
eV
Raw total energy
-44.8502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
14.1920
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C7_226_spg65

Decomposition

Pm2Nd Nd Sc

Computed at

2022-03-13 07:33:35.341756

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: agm003508784).

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 agm003508784
data_agm003508784
_cell_length_a     5.65090
_cell_length_b     8.97023
_cell_length_c     8.97026
_cell_angle_alpha  119.65597
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       395.14045
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.74981 0.25019 1.00000
  Nd2 Nd 0.00000 0.25019 0.74981 1.00000
  Nd3 Nd 0.50000 0.06098 0.30479 1.00000
  Nd4 Nd 0.50000 0.93902 0.69521 1.00000
  Nd5 Nd 0.50000 0.30479 0.06099 1.00000
  Nd6 Nd 0.50000 0.69521 0.93901 1.00000
  Nd7 Nd 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.50000 0.70224 0.29776 1.00000
  Sc2 Sc 0.50000 0.29776 0.70224 1.00000
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