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Pm2NdSm4Sc

Alexandria ALEX

Alex-ID: agm004862896 · Space group: P4/mmm (#123)

Basic Information

Formula
Pm2NdSm4Sc
Alex-ID
agm004862896
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
262.89
ų
Cell a
5.9525
Å
Cell b
5.9539
Å
Cell c
9.5152
Å
α angle
51.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2NdSm4Sc
Pm
2.00 · 25.0%
Nd
1.00 · 12.5%
Sm
4.00 · 50.0%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1316
eV/atom
Formation energy
0.1299
eV/atom
Corrected total energy
-38.4602
eV
Raw total energy
-38.4602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
18.2050
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

PmNd3Sm4 Pm2Nd Sc PmSm2

Computed at

2022-07-20 05:01:03.072799

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: agm004862896).

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 agm004862896
data_agm004862896
_cell_length_a     5.95250
_cell_length_b     5.95387
_cell_length_c     9.51524
_cell_angle_alpha  51.22114
_cell_angle_beta   89.99955
_cell_angle_gamma  89.99955
_cell_volume       262.88956
_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 1.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 1.00000 1.00000
  Sm1 Sm 0.00000 0.76187 0.73836 1.00000
  Sm2 Sm 1.00000 0.23813 0.26163 1.00000
  Sm3 Sm 0.50000 0.73858 0.26208 1.00000
  Sm4 Sm 0.50000 0.26142 0.73792 1.00000
  Sc1 Sc 0.00000 0.49999 0.50000 1.00000
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