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Pm2Nd5Sm2

Alexandria ALEX

Alex-ID: agm009166641 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Nd5Sm2
Alex-ID
agm009166641
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
312.62
ų
Cell a
6.3449
Å
Cell b
6.3449
Å
Cell c
15.0970
Å
α angle
69.52
°
β angle
69.52
°
γ angle
33.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd5Sm2
Pm
2.00 · 22.2%
Nd
5.00 · 55.6%
Sm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
0.0160
eV/atom
Corrected total energy
-42.6658
eV
Raw total energy
-42.6658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_962_spg12

Decomposition

PmNd3Sm4 Pm2Nd Nd

Computed at

2024-05-04 14:00:11.297176

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: agm009166641).

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 agm009166641
data_agm009166641
_cell_length_a     6.34487
_cell_length_b     6.34487
_cell_length_c     15.09702
_cell_angle_alpha  69.51857
_cell_angle_beta   69.51857
_cell_angle_gamma  33.54548
_cell_volume       312.62010
_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 0.33277 0.33277 0.66749 1.00000
  Pm2 Pm 0.66723 0.66723 0.33251 1.00000
  Nd1 Nd 0.88919 0.88919 0.44431 1.00000
  Nd2 Nd 0.11081 0.11081 0.55569 1.00000
  Nd3 Nd 0.44507 0.44507 0.22166 1.00000
  Nd4 Nd 0.55493 0.55493 0.77834 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.77744 0.77744 0.88933 1.00000
  Sm2 Sm 0.22256 0.22256 0.11067 1.00000
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