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Pm2Nd5Sm2

Alexandria ALEX

Alex-ID: agm009148121 · Space group: P-1 (#2)

Basic Information

Formula
Pm2Nd5Sm2
Alex-ID
agm009148121
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
313.14
ų
Cell a
6.3486
Å
Cell b
6.3424
Å
Cell c
8.2012
Å
α angle
75.01
°
β angle
82.43
°
γ angle
80.39
°

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
0.0196
eV/atom
Formation energy
0.0180
eV/atom
Corrected total energy
-42.6481
eV
Raw total energy
-42.6481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1859
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_983_spg2

Decomposition

PmNd3Sm4 Pm2Nd Nd

Computed at

2024-05-04 13:56:05.482646

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: agm009148121).

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 agm009148121
data_agm009148121
_cell_length_a     6.34859
_cell_length_b     6.34236
_cell_length_c     8.20118
_cell_angle_alpha  75.01152
_cell_angle_beta   82.42515
_cell_angle_gamma  80.38505
_cell_volume       313.14039
_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 0.44484 0.22204 0.11153 1.00000
  Pm2 Pm 0.55516 0.77796 0.88847 1.00000
  Nd1 Nd 0.33300 0.66711 0.33389 1.00000
  Nd2 Nd 0.11100 0.55596 0.77723 1.00000
  Nd3 Nd 0.88900 0.44404 0.22277 1.00000
  Nd4 Nd 0.66700 0.33289 0.66611 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.22299 0.11061 0.55525 1.00000
  Sm2 Sm 0.77701 0.88939 0.44475 1.00000
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